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Carbon Capture & Utilization: Conversion of CO2 to Chemicals & Fuels:
08:00am - 10:00am USA / Canada - Eastern - August 22, 2021 | Room: B218
Juliana Carneiro, Organizer, Georgia Institute of Technology; Kandis Gilliard-AbdulAziz, Organizer, University of California Riverside; Ambarish Kulkarni, Organizer, University of California Davis; Kandis Gilliard-AbdulAziz, Presider, University of California Riverside; Juliana Carneiro, Presider, ‍ ; Ambarish Kulkarni, Presider, University of California Davis
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person
Division/Committee: [CATL] Division of Catalysis Science & Technology

Carbon Capture and Utilization (CCU) is seen as a means to mitigate the emissions of CO2 with the concomitant use of a catalytic component for the conversion of CO2 to fuels, chemicals and polymers. While research for CO2 capture and utilization can be broad, this symposium will focus on the thermocatalytic and electrocatalytic strategies for CO2 capture and utilization. This symposium will foster the discussion from different perspectives and provide insights to address existing challenges in advancing these technologies further.

Sunday
CO2 hydrogenation to hydrocarbons over heterogeneous catalysts
08:00am - 08:40am USA / Canada - Eastern - August 22, 2021 | Room: B218
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person
Society is faced with a CO2 dilemma – we need to slow our production of the gas while simultaneously developing efficient methods to capture, store and/or use it. My group has focused on CO2 capture for over a decade, designing porous materials and processes for CO2 separation from different gas mixtures, including flue gases and ambient air. More recently, we have focused our attention on the conversion of CO2 to useful products, such as hydrocarbons.
In this presentation, I will briefly describe some of the key approaches to CO2 capture, followed by a more detailed description of two approaches for CO2 conversion being explored in my group, (i) a chemical looping pathway based on high temperature CO2 capture coupled with in-situ hydrogenation of the captured CO2 to produce methane or methanol, and (ii) conversion of dilute CO2 into aromatics via a process intensification approach pairing methanol synthesis and zeolite catalysis. The performance of these (i) alkali-promoted supported metal and (ii) mixed metal oxide / zeolite hybrid catalysts will be described.

Sunday
Cesium-promoted ethanol production from CO2 hydrogenation on Cu/ZnO(000) surface: Full mechanistic study
08:40am - 09:00am USA / Canada - Eastern - August 22, 2021 | Room: B218
Dr Xuelong Wang, Presenter, Brookhaven National Laboratory; Pedro Ramírez; Dr Jose A Rodriguez, PhD, Chemistry Department; Ping Liu, Brookhaven National Laboratory
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person
Efficient conversions of CO2 into value-added chemicals such as alcohols are of great industrial and scientific interest. The Cu/ZnO/Al2O3 catalyst has been extensively studied and commercialized in the industry to produce C1 alcohol, methanol from CO2 hydrogenation. In contrast, for Cu-based catalysts, successful attempts to achieve the production of higher alcohols, such as ethanol, which is safer and offers higher energy density, are very limited, due to the difficulty in C-C bond coupling and thus low selectivity. Most Cu-based catalysts are active for the reverse water gas shift (RWGS) reaction and hydrogenation of CO rather; while the C-O bond activation is difficult, which hinders C-C bond formation. Promoters such as Fe have been reported previously, which can facilitate C-O bond dissociation over Cu catalysts. In addition, alkali metal promoters, including K and Cs, have also shown the capability of C chain growth over Cu-based catalysts. Yet, the reaction mechanism remains elusive.
Here, combining surface science experiments and DFT calculations, we present a detailed mechanistic understanding of the roles that Cs plays in ethanol production at the Cu-Cs-ZnO interface under CO2 hydrogenation condition. Our study not only leads to the discovery of new pathways for ethanol production from CO2 hydrogenation but also opens new possibilities to allow the highly active and selective CO2 conversion to higher alcohols on widely used and low-cost Cu-based catalysts.

Sunday
Development of a zero gap membrane electrode assembly carbon monoxide electrolyzer
09:00am - 09:20am USA / Canada - Eastern - August 22, 2021 | Room: B218
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person
Carbon monoxide electroreduction is a rapidly developing field for the production of valuable chemicals. When coupled with CO2 capture and electrochemical conversion, it can be used as a clean CO2 negative process for the production of a variety of products. Carbon monoxide reduction has the distinct advantage over direct electrochemical CO2 reduction to multi-carbon products (C2+) in that it does not suffer from carbonate formation, allowing for higher feed conversion and electrolyte stability. This work focuses on the design and production of a zero gap membrane electrode assembly carbon monoxide electrolyzer which operates at low cell potentials (< 2.5 V) and industrially relevant current densities (> 300 mA/cm2) for the production of acetate and ethylene. Zero gap electrolyzers place the cathode and anode in direct contact with a conductive polymer membrane. This provides distinct advantages over conventionally studied three-compartment flow cell designs, where the cathode is in contact with an aqueous liquid electrolyte. Specifically, the use of a solid polymer membranes increases cell stability while decreasing the electrolyzer internal resistance. We demonstrate the high selectivity of the device for producing acetate and ethylene, achieving high Faradaic efficiencies as well as high molar production rates relative to other C2+ products. The system was also found to have improved current densities and cell voltages when compared to conventional three-compartment carbon monoxide electroreduction systems. The opportunity for products to be shuttled through the membrane, however, leads to a more complicated system when compared to three-compartment systems, where the products are solely captured in the catholyte. An investigation was therefore performed to determine both the anode’s as well as the membrane’s effects on the system’s product output and performance.
Sunday
Withdrawn
09:20am - 09:40am USA / Canada - Eastern - August 22, 2021 | Room: B218
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person

Sunday
Efficient inteplay of ZrO2 and Ni0 for photocatalytic CO2 conversion into mehtane monitored using 13CO2 and EXAFS
09:40am - 10:00am USA / Canada - Eastern - August 22, 2021 | Room: B218
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person
The reaction mechanism of CO2 photoreduction into methane was elucidated by the time-course monitoring of the mass chromatogram, in situ Fourier transform infrared (FTIR) spectroscopy, and in situ extended X-ray absorption fine structure (EXAFS). Under13CO2, H2, and UV–visible light, 13CH4 was formed at a rate of 0.98 mmol h−1 gcat−1using Ni (10 wt%)–ZrO2 that was effective at 96 kPa. Under UV–visible light irradiation, the 13CO2 exchange reaction and FTIR identified physisorbed/chemisorbed bicarbonate and the reduction because of charge separation in/on ZrO2, followed by the transfer of formate and CO onto the Ni surface (Scheme 1). EXAFS confirmed exclusive presence of Ni0 sites. Then, FTIR spectroscopy detected methyl species on Ni0, which was reversibly heated to 394 K owing to the heat converted from light based on the analysis of Debye-Waller factor changes obtained by EXAFS. Heat reactions were much slower (Figure 1). Using D2O and H2, H/D ratio in the formed methane was in agreement with H/D ratio in reactant. This study paves the way for using first row transition metals for solar fuel generation and on-site fuel supply on planets using only UV–visible light.
<b>Scheme 1.</b> Proposed intermediate species during CO<sub>2</sub> exchange and photocatalytic CO<sub>2</sub> reduction.

Scheme 1. Proposed intermediate species during CO2 exchange and photocatalytic CO2 reduction.

<b>Figure 1. </b>Time course of <sup>13</sup>CH<sub>4</sub> and <sup>12</sup>CH<sub>4</sub> formation during the catalytic test exposed to (A) <sup>13</sup>CO<sub>2</sub> (2.3 kPa), H<sub>2</sub>O (2.3 kPa), and H<sub>2</sub> (21.7 kPa) under UV-visible light and (B) at 393 K, under dark (first 24 h) followed by under UV-visible light (6 h) both using Ni (10 wt%)-ZrO<sub>2</sub>-Reduced (0.020 g).

Figure 1. Time course of 13CH4 and 12CH4 formation during the catalytic test exposed to (A) 13CO2 (2.3 kPa), H2O (2.3 kPa), and H2 (21.7 kPa) under UV-visible light and (B) at 393 K, under dark (first 24 h) followed by under UV-visible light (6 h) both using Ni (10 wt%)-ZrO2-Reduced (0.020 g).


Advances in Renewable Materials:
10:30am - 12:30pm USA / Canada - Eastern - August 22, 2021 | Room: B406b - B407
Glenn Larkin, Organizer, Michigan Technological University; Falk Wolfgang Liebner, Organizer, Boku University Vienna; Amir Sheikhi, Organizer, Penn State University; Glenn Larkin, Presider, Michigan Technological University; Amir Sheikhi, Presider, Penn State University
Division: [CELL] Division of Cellulose and Renewable Materials
Session Type: Oral - Hybrid
Division/Committee: [CELL] Division of Cellulose and Renewable Materials

General Oral Session for the Division of Cellulose and Renewable Materials

Sunday
Introductory Remarks
10:30am - 10:35am USA / Canada - Eastern - August 22, 2021 | Room: B406b - B407
Division: [CELL] Division of Cellulose and Renewable Materials
Session Type: Oral - Hybrid

Sunday
Towards a new understanding of the retro-aldol reaction for oxidative conversion of lignin to aromatic aldehydes and acids
10:35am - 11:00am USA / Canada - Eastern - August 22, 2021 | Room: B406b - B407
Division: [CELL] Division of Cellulose and Renewable Materials
Session Type: Oral - Hybrid
Lignin is the most abundant natural bio-polymer after cellulose and accounts for 30% of non-fossil carbon on earth. The retro-aldol reaction is one of the key steps involved in the oxidative conversion of lignin to aromatic aldehydes and acids. In principle, the retro-aldol reaction can proceed in the absence of oxygen. In this work, a new approach based on the influence of oxygen on the oxidation of lignin was investigated. The effect of reaction chemistry, time, temperature, and lignin feedstock play a key role on the yield of aromatic aldehydes and acids. At 140°C, oxidation of softwood Lignoboost kraft lignin for 40 minutes results in combined maximum yield of 5.17% w/w of vanillin and vanillic acid. In comparison, using the new approach in which oxygen was charged for only 20 minutes during the 40 minute reaction improved this yield considerably to 6.95%. Further, yield improvement was obtained when applying this approach to different lignin feedstocks. Oxidation also increased the carboxyl content of lignin from 0.49 mmol/g to 1.41 mmol/g which represents consequential improvement. The current study provides further evidence showing that the oxidation reaction is a crucial pathway for lignin valorization.
Sunday
Photocatalytic rejuvenation enabled self-sanitizing, reusable, and biodegradable masks against COVID-19
11:00am - 11:25am USA / Canada - Eastern - August 22, 2021 | Room: B406b - B407
Hongli Zhu, Presenter
Division: [CELL] Division of Cellulose and Renewable Materials
Session Type: Oral - Hybrid
Personal protective equipment (PPE) has been highly recommended by the U.S. Centers for Disease Control and Prevention (CDC) for self-protection under the disastrous SARS-CoV-2 (COVID-19) pandemic. Nevertheless, the massive utilization of PPE, especially the N95 respirators and sing-use masks, encounters significant challenges in recycling and sterilizing the used masks. To tackle the environmental pollution of currently used masks made of synthetic plastic, in this work, we designed a reusable, biodegradable, and antibacterial mask. The mask was prepared by electrospinning of polyvinyl alcohol (PVA), poly(ethylene oxide) (PEO), and cellulose nanofiber (CNF), and with subsequent esterification and then deposition of nitrogen-doped TiO2 (N-TiO2) and TiO2 mixture. The fabricated mask containing photocatalytic N-TiO2/ TiO2 can reach 100% bacteria disinfection under either light source (200-2500 nm, 106 Wm-2) as 0.1 sun simulation or natural sunlight for only 10 min. Thus, the used mask can be rejuvenated through light irradiation and reused, which represents one of the handiest technologies for handling used masks. Furthermore, the intermolecular interactions between PVA, PEO and CNF enhanced electrospinnability and the mechanical performance of the resultant mask. The obtained masks possess superior mechanical strength (10-fold elastic modulus and 2-fold tensile strength higher than a commercial single use mask). The comprised electrospun nanofibers with porous structures in between as well as strong electrostatic attraction enabled breathability (83.4 L min-1 of air flow rate) and superior particle filterability (98.7 %). The prepared mask also had excellent cycling performance, wearability, and stable filtration efficiency even after 120 min wearing. Therefore, this novel mask could be a great alternative to current masks to addressing the urgent need for sustainable, reusable, environmentally friendly, and efficient personal protection designs under the ongoing COVID-19 contagion.
Sunday
Withdrawn
11:25am - 11:50am USA / Canada - Eastern - August 22, 2021 | Room: B406b - B407
Division: [CELL] Division of Cellulose and Renewable Materials
Session Type: Oral - Hybrid

Sunday
Free-radical polymerization of bio-based monomers
11:50am - 12:15pm USA / Canada - Eastern - August 22, 2021 | Room: B406b - B407
Maryam Mousa, Presenter; Eva Malmstrom, KTH Royal Institute of Technology; Anna Larsson Kron; Helena Bergenudd
Division: [CELL] Division of Cellulose and Renewable Materials
Session Type: Oral - Hybrid
The demand to produce materials from non-fossil based sources, i.e. bio-based raw materials, is increasing due to environmental concerns and limited resources. Bio-based building blocks result in new materials with sometimes unprecedented properties rendering them an interesting subject to study.
Two of these building blocks are the itaconic acid-derived α-methylene-γ-butyrolactone and the structurally similar α-methylene-γ-valerolactone which can be synthesized from the bio-based levulinic acid. Itaconic acid is a promising platform chemical that is produced by the fermentation of carbohydrates and it was listed by the U.S. Department of Energy as one of the top-value added chemicals from biomass. In this study, we report the free-radical polymerization of these two lactones into homopolymers or together with fossil-based (meth)acrylate monomers, methyl acrylate and methyl methacrylate in different ratios. 2,2′-Azobisisobutyronitrile or lauroyl peroxide were used as initiators to investigate their effect on the polymerization behaviors. Polymerizations were monitored by monomer conversion, and the final polymers were characterized with respect to molecular weight, composition, glass transition temperature and thermal degradation. The incorporation of the monomers in the copolymers was significantly affected by the differences in reactivity ratios, sometimes to such an extent that the polymers exhibited a substantial compositional drift as corroborated by assessed thermal properties.
Increased thermal stability and tailored Tg’s were achieved by copolymerizing the lactones and the (meth)acrylates in different ratios, making the lactones interesting building blocks for synthesis of bio-based or partially bio-based materials.

Sunday
Panel Discussion
12:15pm - 12:30pm USA / Canada - Eastern - August 22, 2021 | Room: B406b - B407
Division: [CELL] Division of Cellulose and Renewable Materials
Session Type: Oral - Hybrid

Carbon Capture & Utilization: Conversion of CO2 to Chemicals & Fuels:
10:30am - 12:30pm USA / Canada - Eastern - August 22, 2021 | Room: B218
Juliana Carneiro, Organizer, Georgia Institute of Technology; Kandis Gilliard-AbdulAziz, Organizer, University of California Riverside; Ambarish Kulkarni, Organizer, University of California Davis; Kandis Gilliard-AbdulAziz, Presider, University of California Riverside; Juliana Carneiro, Presider, ‍ ; Ambarish Kulkarni, Presider, University of California Davis
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person
Division/Committee: [CATL] Division of Catalysis Science & Technology

Carbon Capture and Utilization (CCU) is seen as a means to mitigate the emissions of CO2 with the concomitant use of a catalytic component for the conversion of CO2 to fuels, chemicals and polymers. While research for CO2 capture and utilization can be broad, this symposium will focus on the thermocatalytic and electrocatalytic strategies for CO2 capture and utilization. This symposium will foster the discussion from different perspectives and provide insights to address existing challenges in advancing these technologies further.

Sunday
Nanocrystal-based catalysts for CO2 hydrogenation to fuels and chemicals
10:30am - 10:50am USA / Canada - Eastern - August 22, 2021 | Room: B218
Matteo Cargnello, Presenter, Stanford University; Aisulu Aitbekova; Chengshuang Zhou, Stanford
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person
The conversion of CO2 to fuels and chemicals represents an important pathway towards a sustainable future. The reduction of CO2 using renewable hydrogen is heavily researched as one possible avenue. The main challenges associated with this process are the activation of the inert CO2 molecule as well as the control of the selectivity towards specific compounds. Designing catalysts where metal/support interfaces are controlled to exploit their synergy is a viable route to steer the selectivity of the reaction towards desired products such as long-chain hydrocarbons. Furthermore, understanding changes that occur to catalysts under the demanding reaction conditions necessary for CO2 hydrogenation is important to design more efficient materials. In this talk, I will highlight recent work from our group that uses colloidal nanocrystals to prepare well-defined catalysts with inorganic and organic/inorganic hybrid interfaces to control CO2 hydrogenation selectivity. These catalysts demonstrate in some cases specific changes under reaction conditions that lead to modified reactivity and increased production of hydrocarbons following structural rearrangements. In other cases, the specific design of hybrid interfaces allows to obtain materials with much improved selectivity towards desired products, thus highlighting how colloidal nanocrystals can be used to design efficient and selective catalysts for challenging transformations.
Sunday
Theoretical calculations of electrochemical reduction of CO2 to form hydrocarbons and alcohols
10:50am - 11:10am USA / Canada - Eastern - August 22, 2021 | Room: B218
Hannes Jonsson, Presenter, Univ of Iceland Fac SCI Vr II
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person
Results of calculations of the electrochemical reduction of CO2 and the competing hydrogen evolution reaction will be presented. Activation energy of the various elementary steps has been evaluated as a function of applied voltage as well as thermodynamic properties. It has been shown experimentally that copper electrodes can give rise to a wide range of products in electrochemical CO2 reduction and a key question is why copper is so special. Many aspects of the experimental measurements can be reproduced nicely by the theoretical calculations. The fact that the onset potential of formate and CO formation is similar can be explained by the fact that the energy barrier for the two competing processes is similar. The rate limiting step for further reduction is the hydrogenation of CO and the calculations show that a Heyrovsky step to form COH is the active mechanism rather than formation of CHO. An understanding of the detailed mechanism is important in order to find ways to improve the selectivity and to reduce the overpotential in order to make electrochemical CO2 reduction viable. Recent studies have, for example, shown that incorporation of CO2 into hydrate clathrates can significantly reduce the overpotential and favor CO2 reduction over hydrogen formation. The rate of C-C bond formation is strongly dependent on the surface structure and can be affected also by addition of small alloying component in the copper electrode. The extension of the simulation methodology to electrochemical reactions is challenging and represents an active front in the development of theoretical tools. Describing the effect of the electrostatic potential on the reaction rate is a challenge, but also the proper inclusion of a liquid dielectric at the surface of the electrode as it makes the DFT calculations too computationally demanding. Various levels of approximations have been developed and compared in the calculations of the electroreduction of CO2.
Sunday
Copper-centered two-dimensional catalysts in artificial photosynthesis: A computational mechanistic study
11:10am - 11:30am USA / Canada - Eastern - August 22, 2021 | Room: B218
Hongshan Bi, Presenter; Zhihao Liu; Prof. Zhou Lin, University of Massachusetts Amherst
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person
As the center of artificial photosynthesis, the carbon dioxide reduction reaction (CO2RR) exhibits a great potential to alleviate global warming and feedstock shortage. The most popular catalyst for the electrochemical CO2RR, the metallic copper (Cu), illustrates a high efficiency but a low selectivity. Due to their rich electrochemical properties, two-dimensional (2D) materials open doors to the rational design of new catalysts with improved selectivity and comparable efficiency. In the present study, we embedded Cu-dimers into the defects of the graphitic dicarbon nitride (g-C2N) material and evaluated the electrocatalytic capacity of the resulting conceptual Cu2(g-C2N)6 structure. Based on a truncated model system, we performed quantum mechanical calculations of the complex CO2RR network that led to the synthesis of one-carbon (C1+) and two-carbon (C2+) products and evaluated the energetic information for all reactants, products, intermediates, and transition states. Our model system implemented the implicit and explicit solvent, the implicit electrolyte, and the applied reduction potential (U) using a combination of density functional theory, equilibrium statistical mechanics, and classical electrodynamics. We discovered that an unsaturated adsorbate on a Cu atom can associate with a formyl (CHO) group from the neighboring Cu atom faster than a carbon monoxide (CO) molecule from the solution, and it can accept a proton (H+) delivered by the hydrogen bond network from a faraway water (H2O) molecule easier than a pre-dissociated hydride (H) on the surface. We also recognized that the branching ratio between the hydrogen incorporation and the carbon-carbon (C-C) coupling is susceptible to U and the local pH value. Based on our calculations, we deciphered the reaction pathways leading to multiple key C1+ (CO, CH3OH, CH4) and C2+ (CH3COOH, CH3CH2OH, CH2=CH2) products and predicted yields of intermediates and products that are observable in in-situ and ex-situ experimental measurements.
An interesting elementary step of carbon-carbon coupling on the Cu<sub>2</sub>(<i>g</i>-C<sub>2</sub>N)<sub>6</sub> elecctrocatalyst: C + CO → CCO.

An interesting elementary step of carbon-carbon coupling on the Cu2(g-C2N)6 elecctrocatalyst: C + CO → CCO.


Sunday
Intensified catalytic conversion of CO2 into C1 and C2 chemicals
11:30am - 11:50am USA / Canada - Eastern - August 22, 2021 | Room: B218
Dr. Jesse Thompson, Presenter, University of Kentucky Center for Applied Energy Research; Daniel Moreno; Muthu Kumaran Gnanamani; Pom Kharel; Keemia Abad; Ayokunle Omosebi
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person
The use of CO2 produced from power generation plants as a feedstock for creating valuable products offers a commercially viable strategy to reduce greenhouse gas (GHG) emissions and offset the cost of carbon capture. Despite years of CO2 conversion research, the development of efficient, robust, and selective heterogeneous CO2 reduction (CO2R) catalysts to convert CO2 into value-added compounds has yet to fully mature. In recent years, CO2R catalysts have become more sophisticated but still struggle with limited long-term activity. Producing value-added CO2 products via an electrochemical pathway can greatly depend on current density, Faradaic efficiency, electrode material and loading, and performance and material degradation.

To overcome the aforementioned limitations, development of a novel copper-based catalytic electrochemical system that can be used to convert carbon dioxide (CO2) to formic acid has been conducted. Formic acid (FA) is a high-value C1 chemical feedstock, but its current production process can require other high-valued chemicals as inputs, including methanol and/or hydrogen. In order to selectively convert CO2 to FA, Cu-based catalysts are commonly used. The metal-to-oxide interface of these catalysts can be tuned to offer higher peripheral metal-to-oxide interfacial area by alkylamine directed synthesis of morphology controlled metal layers formation on oxides.

The developed process leverages highly conductive mesoporous carbon xerogels electrodes, that have already been demonstrated as excellent supports in fuel cells, with Cu-based catalysts for the electrocatalytic conversion of CO2. Current results indicate that modifying CX cathodes with CuCo:CeO2 produces over 2X increase in FA compared only using Cu or CuCo at an operating voltage of -0.75 V vs. Ag/AgCl. Further FA selectivity customization is available in the -0.75 V to -1.0 V vs. Ag/AgCl range. Additionally, increasing the cell pressure from 1 to 3 bar to take advantage of the greater equilibrium concentration of CO2 increased FA production by over 5X, without compromising the structural integrity of the electrochemical cell.

Sunday
Combined electro-thermochemical system for conversion of waste carbon to C4+ synthetic fuels using 3D-printed reactors
11:50am - 12:10pm USA / Canada - Eastern - August 22, 2021 | Room: B218
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person
With the realization of the global impact of waste carbon on the atmosphere, coupled with a clear and growing demand for abundant electricity, there are both environmental and economic driving forces for capturing and converting carbon dioxide (CO2) into high value hydrocarbon products. Two conversion approaches that have been studied extensively are the electrochemical CO2 reduction reaction (eCO2R) and the thermochemical Fischer-Tropsch reaction (F-T); however, leveraging the two reactions together for direct CO2 conversion to synthetic fuels has been challenging due to mismatched reactor size and scales of production, incompatible operating conditions, and poor stability of F-T catalysis in the presence of CO2-rich reactant streams.

This work employs advanced manufacturing to bridge the gap between these two technologies by creating custom 3D-printed reactors. These reactors were designed to align the scale of production for each reaction and consequently allow for a combined electrochemical-thermochemical approach for converting CO2 to C4+ synthetic fuels. A range of operating conditions for each process were investigated: for eCO2R, electrochemical potential and reactor geometry were tailored for maximum conversion of CO2 to CO and optimal ratio of H2:CO; for F-T, catalyst synthesis and operating temperature were studied for conversion of CO2-rich reactant streams to multi-carbon products at ambient pressure. As a result, we report a joint electro-thermochemical system that reaches a maximum of 20% single-pass conversion of CO2 that is stable for over 8 hours; furthermore, we achieve > 60% selectivity to C4+ products. This work represents a method to achieve high selectivity to desired products from CO2, as well as a viable path for scaling these technologies together for sustainable production of synthetic fuels and valuable products from waste carbon.

Sunday
Life cycle assessment of an integrated direct air capture system with advanced algal biofuel production
12:10pm - 12:30pm USA / Canada - Eastern - August 22, 2021 | Room: B218
Division: [CATL] Division of Catalysis Science & Technology
Session Type: Oral - In-person
This study investigates the life cycle environmental impacts of options for integrating a solid amine-based DAC system with advanced algal biofuel production in photobioreactors (PBRs). DAC utilization allows the removal of atmospheric CO2 while also decoupling algae production facilities from anthropogenic point CO2 sources and avoiding the challenges of transporting CO2 long distances to remote facilities. Life cycle assessment is used to assess the environmental benefits of heat and mass integration between the DAC and the PBR for biofuel production. The analysis includes life cycle greenhouse gas emissions, water consumption, land use, criteria air pollutant emissions, and wastewater emissions. This presentation will discuss a range of options and will evaluate the potential for low carbon, sustainable biofuel through air capture of carbon dioxide.
Bioisosteric Replacement & Scaffold Hopping in Crop Protection Research:
10:30am - 12:30pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 02
Dr. Clemens Lamberth, Organizer, Presider, Syngenta Crop Protection; Peter Maienfisch, Organizer, Presider, Syngenta Crop Protection AG
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual
Division/Committee: [AGRO] Division of Agrochemicals

This symposium provides a unique platform to discuss the latest trends in designing modern crop protection products based on bioisosteric replacements and scaffold hopping, showcases current examples of rational design approaches, and provides a unique platform for networking.

Sunday
Introductory Remarks
10:30am - 10:35am USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 02
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual

Sunday
Importance of bioisosterism and scaffold hopping for crop protection research
10:35am - 11:00am USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 02
Peter Maienfisch, Presenter, Syngenta Crop Protection AG
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual
The discovery and development of new agrochemicals has become a difficult and resource-intensive endeavor. In recent years, research approaches based on bioisosteric replacements and scaffold hopping have proven to be a very successful strategy for inventing new environmentally friendly crop protection products. The concepts of bioisosteric replacements and scaffold hopping have been confirmed as a very successful strategy for increasing the biological activity and improving the physicochemical, pharmacokinetic and toxicological properties or other product characteristics of chemical leads and products. Moreover, it has been found that isosteric modifications can also remarkably change the biological activity or even lead to new chemical classes with novel mode of action and different biological profile. In this talk, the concept of bioisosteric replacements and scaffold hopping will be introduced and some current applications of bioisosters in the design of novel pesticides will be highlighted.
Sunday
False cognates: Structural similarities of compounds with different modes of action and/or biological utilities
11:00am - 11:25am USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 02
Dr. Thomas Stevenson, Presenter, FMC
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual
During the discovery and optimization of crop protection products, it has been observed many times that small structural changes can have a large effect on the desired activity. However, it has also been observed that relatively small alterations of scaffolds and substituents can lead to different types of biological utilities and/or different modes of action. This talk will highlight examples of such changes of mode of action and crop protection indication stemming from minor structural alterations.
Sunday
Reversal of functional groups as a useful tool in crop protection chemistry
11:25am - 11:50am USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 02
Dr. Clemens Lamberth, Presenter, Syngenta Crop Protection
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual
An important scaffold hopping manipulation in the optimization of agrochemical chemistry classes and in the discovery of novel modes of action is the exchange of the molecular parts of a functional group, e.g. by reverting the orientation of an amide, a sulfonamide, a carbamate, an oxime etc (Figure 1). During this lecture we will go through several successful examples of functional group inversion, which led to highly active herbicides, fungicides and insecticides. Then we will deep dive into an interesting case study, in which the reversion of an amide function delivered a new scaffold with potent efficacy against Oomycetes pathogens.
Figure 1. Basic concept of functional group inversion

Figure 1. Basic concept of functional group inversion


Sunday
Trifluoromethylpyridine: an important active fragment for discovery of new pesticide
11:50am - 12:15pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 02
Jian Wu, Presenter
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual
Fluorine atom-containing compounds play an important role in pesticide chemistry. As an a kind of important fluorinated heterocycle, trifluoromethylpyridine is an important active fragment and often found in many commercial pesticides (see Fig. 1). It's was the most widely used heterocycle in fluorinated pesticide, and pesticide design. For decades, trifluoromethylpyridine containing compounds have showed promising activity for crop protection, such as antifungal, antiviral, insecticidal, and antibacterial activity. Trifluoromethylpyridine containing derivatives have become one of the hot topics in the discovery of pesticide. Recently, we reported some derivatives containing the fragment of trifluoromethylpyridine showed good antibacterial activities against Xanthomonas oryzae pv. oryzae, Xanthomonas axonopodis pv. citri and Ralstonia solanacearum, promising antivral activities on TMV, CMV, as well as the insecticidal activity against plutella xylostella and Heliothis armigera. In this topic, we summarized the agrochemicals containing the trifluoromethylpyridine fragment, the latest progress in this field in our group were also introduced.
Fig. 1  The chemical structures of the commercial pesticides containing trifluoromethylpyridine moiety

Fig. 1 The chemical structures of the commercial pesticides containing trifluoromethylpyridine moiety


Sunday
Discussion
12:15pm - 12:30pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 02
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual

Division/Committee: [AGRO] Division of Agrochemicals

Natural products and biologicals as sources of new sustainable crop protection solutions and predictive computational tools being leveraged to predict safety and sustainability attributes in the development of crop protection products.

Sunday
Introductory Remarks
10:30am - 10:35am USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 37
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual

Sunday
Embedding sustainability in crop protection discovery, development and manufacturing
10:35am - 11:25am USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 37
Dr Ashish Batra, Presenter, Corteva Agriscience
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual
We will describe differentiating criteria, metrics and areas of focus of sustainability that are being used at various stages in the discovery of new active ingredients; process development of these active ingredients & formulation and packaging of new sustainable crop protection products. Manufacturing and post launch process improvements of active ingredients with a focus on sustainability will also be described. This paradigm shift of embedding sustainable attributes end to end from discovery through manufacturing will be illustrated with numerous examples and case studies.
Sunday
Synthesis and biological activity of 6-arylpicolinate herbicides with 2,3,4-trisubstituted aryl tails
11:25am - 11:50am USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 37
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual
The 6-arylpicolinates, also known as 6-APs, are an important class of herbicides with activity against a variety of broadleaf, sedge, and grass weeds. Research efforts in this area led to the discovery of ArylexTM active and RinskorTM active, two recently launched herbicides in the cereals and rice markets, respectively. The extent and nature of substitution on the 6-aryl group, typically referred to as the aryl tail, has a profound effect on herbicidal activity. Aryl tails with a fluorine atom at the 2-position, a methoxy group at the 3-position, and a chlorine atom at the 4-position are associated with potent herbicidal activity. In order to identify other favorable substituents at the 3-position, a broad survey of functional groups was undertaken. The synthesis and biological activity of relevant molecules will be discussed.

Sunday
Withdrawn
11:50am - 12:15pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 37
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual

Sunday
Discussion
12:15pm - 12:25pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 37
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual

Sunday
Concluding Remarks
12:25pm - 12:30pm USA / Canada - Eastern - August 22, 2021 | Room: Zoom Room 37
Division: [AGRO] Division of Agrochemicals
Session Type: Oral - Virtual