4108611

Computational studies of CO2/H2O co-adsorption in DAC sorbents

Date
August 21, 2024

The direct air capture (DAC) of CO2 is a critical technology for achieving emissions targets and restoring the CO2 concentration in the atmosphere to pre-industrial levels. Many challenges must be addressed before this technology is widely implemented, both scientific and industrial. As atmospheric CO2 concentrations are very dilute, and H2O is ever-present, understanding H2O’s effect on DAC sorbents and processes is crucial. H2O acts as both a protagonist and antagonist when designing DAC materials. As a protagonist, in amine-functionalized sorbents, it enables increased CO2 uptake at lower partial pressures of CO2 than when H2O is absent, and further increases the kinetics of the adsorption process, allowing for faster process cycling time. Conversely, adsorbed water must also be desorbed, levying a large energetic cost on system operation. H2O can also accelerate material degradation, leading to a shorter useful lifetime of sorbent materials. Further, in species-selective chemisorbents, H2O introduces more possible chemistries in the adsorption process. In any scenario, fundamentally understanding how H2O affects the properties and performance of DAC candidate materials is critical. In this talk, we leverage a combined ab initio and machine learned method to examine different approaches of computationally accounting for the effect of water in DAC materials, considering its effects on uptake, kinetics, and sorbent lifetime on amine-functionalized sorbents.

Speaker

Speaker Image for Jonathan Owens
GE Research

Presenter


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