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Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of beta-Ga2O3 and theta-Al2O3

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Title: Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of beta-Ga2O3 and theta-Al2O3
Authors: Hinuma, Yoyo Browse this author
Kamachi, Takashi Browse this author →KAKEN DB
Hamamoto, Nobutsugu Browse this author
Takao, Motoshi Browse this author
Toyao, Takashi Browse this author →KAKEN DB
Shimizu, Ken-ichi Browse this author →KAKEN DB
Issue Date: 14-May-2020
Publisher: American Chemical Society
Journal Title: Journal of physical chemistry c
Volume: 124
Issue: 19
Start Page: 10509
End Page: 10522
Publisher DOI: 10.1021/acs.jpcc.0c00994
Abstract: Computational exploration of previously unknown reactive sites is a powerful strategy for the emergence of new catalytic reactions. Exotic surfaces can be theoretically investigated, but there are very few, if any, computational models of high-index orientations that consider the reconstruction of the surface. A workflow to efficiently obtain a set of accessible terminations by removing those that are metastable against macroscopic facet formation and by comparing cleaved surfaces and surfaces suggested by a genetic algorithm (GA) for promising orientations is proposed and demonstrated using 34 orientations of beta-Ga2O3 and theta-Al2O3. Seven and six terminations considered to be experimentally accessible are found for beta-Ga2O3 and theta-Al2O3, respectively, where the highest surface energy was roughly twice that of the lowest. The lowest surface 0 vacancy formation - energies (E-Ovac) among accessible surfaces are 3.04 and 5.46 eV in the (101) and (20 (1) over bar) terminations for beta-Ga2O3 and theta-Al2O3, respectively, where the decreases in E-Ovac, from the most stable surface are 1.32 and 1.11 eV, respectively. The E-Ovac in accessible surfaces showed a good correlation with the descriptors of the local coordination environment, suggesting that exploiting surface O in an unfavorable environment in an accessible termination would enhance O-vacancy-related catalyst performance even in materials that do not show reactivity on the most stable surface.
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see .
Type: article (author version)
Appears in Collections:触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 前野 禅

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