A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides

摘要: There are known errors in oxidation energies of transition metal oxides caused by an improper treatment their d-electrons. The Hubbard U is the computationally cheapest addition one can use to capture correct reaction energies, but specific oftentimes must be empirically determined only when suitable experimental data exist. We evaluated effect adding a calculated, linear response on predicted adsorption scaling relationships, and activity trends with respect oxygen evolution for set dioxides. find that applying greater than zero always causes more endothermic. Furthermore, does not break relationships established without U. calculated value produces shifts different systems along volcano results improved compared results.