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Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of beta-Ga2O3 and theta-Al2O3
| 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 https://pubs.acs.org/doi/10.1021/acs.jpcc.0c00994 . |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/81271 |
| 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)
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Submitter: 前野 禅
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