Effects of A-site composition of perovskite (Sr_1-x Ba _x ZrO₃) oxides on H atom adsorption, migration, and reaction.

ABSTRACT: Hydrogen (H) atomic migration over a metal oxide is an important surface process in various catalytic reactions. Control of the interaction between H atoms and the oxide surfaces is therefore important for better catalytic performance. For this investigation, we evaluated the adsorption energies of the H atoms over perovskite-type oxides (Sr_1-x Ba _x ZrO₃; 0.00 ≤ x ≤ 0.50) using DFT (Density Functional Theory) calculations, then clarified the effects of cation-substitution in the A-site of perovskite oxides on H atom adsorption, migration, and reaction. Results indicated local distortion at the oxide surface as a key factor governing H atom adsorption. Subtle Ba²⁺ substitution for Sr²⁺ sites provoked local distortio

SUBMITTER: Tanaka Y 

PROVIDER: S-EPMC8694951 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature