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A multiscale density functional theory–quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient electrostatic coupling between the electronic...
Using density functional theory calculations, we study reaction thermodynamics and kinetics for the oxygen reduction reaction (ORR) on surface coverages that develop in...
The oxygen reduction reaction (ORR) is one of the key processes in electrocatalysis. In this communication, the ORR is studied using a rotating disk electrode (RDE). In...
Layered oxyhydroxides (ox-hys) of Ni and Co are among the most active catalysts for oxygen evolution in alkaline media. Their activities can be further tuned by delamination...
The high precious metal loading and high overpotential of the oxygen evolution reaction (OER) prevents the widespread utilization of polymer electrolyte membrane (PEM)...
Molybdenum sulfides have been identified as promising materials for catalyzing the hydrogen evolution reaction (HER) in acid, with active edge sites that exhibit some of...
Kattel et al (Reports, 24 March 2017, p. 1296) report that a zinc on copper (Zn/Cu) surface undergoes oxidation to zinc oxide/copper (ZnO/Cu) during carbon dioxide (CO2...
Recent experiments on II–IV–V2 type nitrides and phosphides have shown that these materials are potential candidates as photovoltaic absorbers. The materials space for...
RuO2-based electrocatalysts are found to be active at low overpotential toward direct electrochemical reduction of CO2 to formic acid and methanol. RuO2 can circumvent...
The carbon formation causing deactivation during CO methanation was studied for a Ni/Al2O3 catalyst. Sulfur-free methanation at low temperature (573 K) for various lengths...