Publications in V-Sustain

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2021
07 MAY

Rationalizing an Unexpected Structure Sensitivity in Heterogeneous Catalysis—CO...

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...

05 MAY

What Atomic Positions Determines Reactivity of a Surface. Long-Range, Directional...

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...

23 APR

A Comprehensive Approach to Investigate CO2 Reduction Electrocatalysts at High...

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...

15 APR

Pyridinic-Type N-Doped Graphene on Cobalt Substrate as Efficient Electrocatalyst...

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...

09 APR

Is There Anything Better than Pt for HER

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...

02 APR

Towards constant potential modeling of CO-CO coupling at liquid water-Cu(1 0 0...

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...

Surface electrocatalysis on high-entropy alloys
01 APR

Surface electrocatalysis on high-entropy alloys

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...

25 MAR

Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation...

In heterogeneous catalysis, free energy profiles of reactions govern the mechanisms, rates, and equilibria. Energetics are conventionally computed using the harmonic approximation...

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