Epitaxial Core-Shell Oxide Nanoparticles: First-Principles Evidence for Increased Activity and Stability of Rutile Catalysts for Acidic Oxygen Evolution.

ABSTRACT: Due to their high activity and favorable stability in acidic electrolytes, Ir and Ru oxides are primary catalysts for the oxygen evolution reaction (OER) in proton-exchange membrane (PEM) electrolyzers. For a future large-scale application, core-shell nanoparticles are an appealing route to minimize the demand for these precious oxides. Here, we employ first-principles density-functional theory (DFT) and ab initio thermodynamics to assess the feasibility of encapsulating a cheap rutile-structured TiO₂ core with coherent, monolayer-thin IrO₂ or RuO₂ films. Resulting from a strong directional dependence of adhesion and strain, a wetting tendency is only obtained for some low-index facets under typical gas-phase synthesis conditions. Thermodynamic stability in

SUBMITTER: Lee Y 

PROVIDER: S-EPMC9321688 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature