Issue 13, 2021, Issue in Progress

Effects of A-site composition of perovskite (Sr1−xBaxZrO3) 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 (Sr1−xBaxZrO3; 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 distortion at the Sr1−xBaxZrO3 oxide surface, which led to a decrement in the H atom adsorption energy. Furthermore, the effect of Sr2+/Ba2+ ratio on the H atoms' reactivities was examined experimentally using a catalytic reaction, which was promoted by activated surface H atoms. Results show that the surface H atoms activated by the substitution of Sr2+ sites with a small amount of Ba2+ (x = 0.125) contributed to enhancement of ammonia synthesis rate in an electric field, which showed good agreement with predictions made using DFT calculations.

Graphical abstract: Effects of A-site composition of perovskite (Sr1−xBaxZrO3) oxides on H atom adsorption, migration, and reaction

Supplementary files

Article information

Article type
Paper
Submitted
09 Jan 2021
Accepted
08 Feb 2021
First published
17 Feb 2021
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2021,11, 7621-7626

Effects of A-site composition of perovskite (Sr1−xBaxZrO3) oxides on H atom adsorption, migration, and reaction

Y. Tanaka, K. Murakami, S. Doi, K. Ito, K. Saegusa, Y. Mizutani, S. Hayashi, T. Higo, H. Tsuneki, H. Nakai and Y. Sekine, RSC Adv., 2021, 11, 7621 DOI: 10.1039/D1RA00180A

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