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Now showing items 21-24 of 24
Electrochemical hydrogenation of NO and CO: Differences and similarities from a computational standpoint
(Elsevier, 2023-12)
Electrolyzers can help in restoring the balance to the biogeochemical cycles of carbon and nitrogen while producing valuable chemical compounds. Before that happens on a global scale, various hurdles need to be overcome, ...
Fast correction of errors in the DFT-calculated energies of gaseous nitrogen-containing species
(Wiley, 2021-03-03)
Modeling adsorption phenomena on surfaces by DFT calculations often involves substantial errors, resulting in inaccurate predictions of catalytic activities. Such errors partly stem from the inaccurate description of the ...
Minimum conditions for accurate modeling of urea production via co-electrolysis
(Nature, 2023)
Co-electrolysis of carbon oxides and nitrogen oxides promise to simultaneously help restore the balance of the C and N cycles while producing valuable chemicals such as urea. However, co-electrolysis processes are still ...
The ABC of Generalized Coordination Numbers and Their Use as a Descriptor in Electrocatalysis
(Wiley, 2023-07)
The quest for enhanced electrocatalysts can be boosted by descriptor-based analyses. Because adsorption energies are the most common descriptors, electrocatalyst design is largely based on brute-force routines that comb ...