Ammonia synthesis on BaTiO2.5H0.5: computational insights into the role of hydrides-Reference-Cited by-同舟云学术

Ammonia synthesis on BaTiO2.5H0.5: computational insights into the role of hydrides

Published:2022 Issue:3 Volume:24 Page:1496-1502
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wang Kristen¹,Wu Zili²³^ORCID,Jiang De-en¹^ORCID

Affiliation:

1. Department of Chemistry, University of California, Riverside, CA 92521, USA

2. Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

3. Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

Abstract

First principles investigation based on density functional theory reveals that both lattice hydrides and hydride vacancies are influential in the synthesis of ammonia over the (210)-Ti2O2 surface termination of the BaTiO2.5H0.5 oxyhydride.

Funder

Basic Energy Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05055A

Reference39 articles.

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5. An oxyhydride of BaTiO3 exhibiting hydride exchange and electronic conductivity

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