With the continuous demand to drastically reduce carbon dioxide emission, modern research advancements have been shifting towards more sustainable and renewable energy systems. Liquid organic hydrogen carriers (LOHCs) have been central to numerous studies in the past decades…
Chemical transformations of electrolyte constituents, such as solvent and solvated electroactive ions, at the Mg-metal electrode determine the evolution of the solid-electrolyte interphase (SEI) and define the performance of Mg batteries…
The Li-O2 battery is regarded as a promising alternative to the rechargeable Li–ion battery owing to its high theoretical specific energy (3500 Wh kg−1 vs. 387 Wh kg−1)…
All-solid-state lithium ion batteries are rapidly gaining the attention of the research community due to their potential for improving safety while achieving high stability and high capacity for widespread applications in electric vehicles, digital electronics and portable appliances…
Solid acid catalysts including zeolites and amorphous silica-aluminas (ASA) are industrially important materials widely used in the fuel and petrochemical industries…
The G4MP2 method has proven to be a reliable and accurate quantum chemical composite method for the calculation of enthalpies, ionization potentials, and oxidation potentials…
We introduce a pioneering, in silico-based approach to discover novel liquid organic hydrogen carrier (LOHC) candidates from a vast molecular space, specifically from ZINC15 and GDB-17 databases…