DOI: 10.1039/d3cp04352e ISSN: 1463-9076
Computational screening of single-atom doped In2O3 catalysts for the reverse water gas shift reaction
Yuchen Wang, Shenggang Li- Physical and Theoretical Chemistry
- General Physics and Astronomy
Density functional theory calculations and microkinetic simulations predict the Ir/In2O3 single-atom catalyst to have the highest CO2 reactivity at relatively high reaction temperature.