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Frontier Molecular Orbital Based Analysis of Solid-Adsorbate Interactions over Group 13 Metal Oxide Surfaces

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Title: Frontier Molecular Orbital Based Analysis of Solid-Adsorbate Interactions over Group 13 Metal Oxide Surfaces
Authors: Liu, Chong Browse this author
Li, Yuxin Browse this author
Takao, Motoshi Browse this author
Toyao, Takashi Browse this author →KAKEN DB
Maeno, Zen Browse this author →KAKEN DB
Kamachi, Takashi Browse this author
Hinuma, Yoyo Browse this author
Takigawa, Ichigaku Browse this author →KAKEN DB
Shimizu, Ken-ichi Browse this author →KAKEN DB
Issue Date: 16-Jul-2020
Publisher: American Chemical Society
Journal Title: Journal of physical chemistry c
Volume: 124
Issue: 28
Start Page: 15355
End Page: 15365
Publisher DOI: 10.1021/acs.jpcc.0c04480
Abstract: Adsorption is an essential process that takes place in heterogeneous catalysis. In the current study, solid-adsorbate interactions occurring between a variety of small molecules and surfaces of group beta metal oxides, including beta-Ga2O3(100), beta-Ga2O3(001), theta-Al2O3 (100), theta-Al2O3 (001), theta-Al2O3 (010), In2O3(110), and In2O3(111), were investigated using density functional theory calculations and a machine learning (ML)-based statistical method. The adsorbates utilized for this purpose include CO, CO2, ND NH3, H2O, acetonitrile, acetone, acetamide, acetic acid, alkanes, alkenes, aromatic compounds, alcohols, and amines. The results show that the adsorption energies (E-ads) of each metal oxide surface correlate linearly with the highest occupied molecular orbital (HOMO) energies of the adsorbates and not with energies of the lowest unoccupied molecular orbital (LUMO) of the small molecules. Moreover, in these systems, contributions to molecular adsorption are dominated by interactions between the HOMOs of the adsorbates and the surface conduction band of the metal oxides. Furthermore, the surface energy was found to be an important parameter influencing E-ads values of different metal oxides. Finally, the results of statistical analysis using a ML approach confirmed that adsorbate HOMOs and surface energy of metal oxides are the most influential factors governing molecular adsorption, and also demonstrated that dipole moments of adsorbates contribute to controlling to adsorption.
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The 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: 鳥屋尾 隆

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