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Now showing items 11-16 of 16
Mechanistic insight into electrocatalytic glyoxal reduction on copper and its relation to CO2 reduction
(Royal Society of Chemistry, 2022)
Copper electrodes produce several industrially relevant chemicals and fuels during the electrochemical CO2 reduction reaction (CO2RR). Knowledge about the reaction pathways can help tune the reaction selectivity toward ...
Structure-sensitive scaling relations among carbon-containing species and their possible impact on CO2 electroreduction
(Elsevier, 2021-01-24)
The arduous modelling of reactions at heterogeneous catalysts is greatly simplified when adsorption-energy scaling relations between intermediates exist. The offset of these linear relations is structure-independent when ...
Enhancing CO2 Electroreduction to Ethanol on Copper-Silver Composites by Opening an Alternative Catalytic Pathway
(ACS, 2020-03-16)
A fundamental question in the electrochemical CO2 reduction reaction (CO2RR) is how to rationally control the catalytic selectivity. For instance, adding a CO-producing metal like Ag to Cu shifts the latter’s CO2RR selectivity ...
A trade-off between ligand and strain effects optimizes the oxygen reduction activity of Pt alloys
(RSC, 2022-10-20)
To optimize the performance of catalytic materials, it is paramount to elucidate the dependence of the chemical reactivity on the atomic arrangement of the catalyst surface. Therefore, identifying the nature of the active ...
Enhanced Charge Transfer Kinetics for the Electroreduction of Carbon Dioxide on Silver Electrodes Functionalized with Cationic Surfactants
(Wiley, 2022-12-09)
Cationic ammonium surfactants can be used together with a suitable catalyst to enhance the electroreduction of carbon dioxide (CO2RR). However, the underlying reasons for the improvements are not yet well understood. In ...
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 ...