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A common expectation in heterogeneous catalysis is that the optimal activity will occur for the particle size with the highest concentration of undercoordinated step, edge...
Ligand and strain effects can tune the adsorption energy of key reaction intermediates on a catalyst surface to speed up rate-limiting steps of the reaction. As novel fields...
As electrochemical CO2 reduction studies progress from beaker or H-cell devices operating at low current densities to gas diffusion electrode (GDE)-based devices that sustain...
In this study, we use density functional theory to investigate the catalytic activity of graphene (G), single vacancy defective graphene (GSV), quaternary N-doped graphene...
The search for cheap and abundant alternatives to Pt for the hydrogen evolution reaction (HER) has led to many efforts to develop new catalysts. Although the discovery...
We use density functional theory, molecular dynamics, and metadynamics to study electrochemical *CO–*CO coupling in explicit electrolyte. We consider both the *CO–*CO coupling...
Electrocatalysis on high-entropy alloys (HEAs) is a very young field. There are only a few articles on the theoretical understanding of catalysis on these surfaces. Activity...
In heterogeneous catalysis, free energy profiles of reactions govern the mechanisms, rates, and equilibria. Energetics are conventionally computed using the harmonic approximation...