A density functional theory study of a water gas shift reaction on Ag(111): potassium effect

An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been generated. This work aims to inform catalyst and process development for the conversion of biomass-derived feedstocks to fuels and chemicals. A high-throughput workflow was developed to execute density functional theory calculations for a diverse set of atomic (Al, B, Ca, Cl, Fe, K, Mg, Mn, N, Na, P, S, Si, Zn) and molecular (COS, H2S, HCl, HCN, K2O, KCl, NH3) species on 35 unique surfaces for transition-metal (Ag, Au, Co, Cu, Fe, Ir, Ni, Pd, Pt, Re, Rh, Ru) and metal-oxide (Al2O3, MgO, anatase-TiO2, rutile-TiO2, ZnO, ZrO2) catalysts and supports. Approximately 3,000 unique adsorption geometries and corresponding adsorption energies were obtained.

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A density functional theory study of a water gas shift reaction on Ag(111): potassium effect

Abstract: Density functional theory (DFT) calculations are executed to investigate the effect of a potassium (K) promoter on the activity of the water gas shift reaction (WGSR) over an Ag(111) surface.

Cited by 2 publications

References 41 publications

Comparative theoretical study of CO2 activation on clean and potassium-preadsorbed low index surfaces of transition metals

Comparative theoretical study of CO2 activation on clean and potassium-preadsorbed low index surfaces of transition metals

High-throughput dataset of impurity adsorption on common catalysts in biomass upgrading applications

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