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Linear Correlations between Adsorption Energies and HOMO Levels for the Adsorption of Small Molecules on TiO2 Surfaces

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Title: Linear Correlations between Adsorption Energies and HOMO Levels for the Adsorption of Small Molecules on TiO2 Surfaces
Authors: Kamachi, Takashi Browse this author
Tatsumi, Toshinobu Browse this author
Toyao, Takashi Browse this author →KAKEN DB
Hinuma, Yoyo Browse this author
Maeno, Zen Browse this author →KAKEN DB
Takakusagi, Satoru Browse this author →KAKEN DB
Furukawa, Shinya Browse this author →KAKEN DB
Takigawa, Ichigaku Browse this author →KAKEN DB
Shimizu, Ken-ichi Browse this author →KAKEN DB
Issue Date: 29-Aug-2019
Publisher: American Chemical Society
Journal Title: Journal of physical chemistry c
Volume: 123
Issue: 34
Start Page: 20988
End Page: 20997
Publisher DOI: 10.1021/acs.jpcc.9b05707
Abstract: Adsorption is a fundamental step in catalysis on a solid surface, and therefore, its understanding is important for explaining its behavior. This work investigated the adsorption of various small molecules, including H-2, N-2, CO, CO2, CH4, NH3, H2O, H2S, dimethyl sulfoxide, alkanes, alkenes, alkynes, aromatic compounds, alcohols, aldehydes, ketones, nitriles, carboxylic acids, amides, and amines, on the anatase (101) and rutile (110) surfaces of TiO2, using periodic density functional theory calculations and statistical methods. Adsorption energies were computed at the same level of theory to obtain a clean and consistent data set. A linear relationship was observed between the adsorption energies of these molecules and their highest occupied molecular orbital (HOMO) levels, whereas no obvious correlation was evident for the lowest unoccupied molecular orbital levels. Improved correlations between the adsorption energies and HOMO levels were generated by dividing these, molecules into two subgroups: hydrocarbons and heteroatom- containing compounds. Interactions between frontier molecular orbitals and the surfaces were considered, to gain a better understanding of the significant correlations that were identified. The data show that these relationships can be primarily ascribed to the interactions between the HOMO of the small molecule and conduction state of the TiO2 surface. The statistical analysis using machine learning demonstrated that the HOMO and dipole moment are the first and second most important properties, respectively, in terms of rationalizing and predicting the adsorption energies.
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright c 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:化学反応創成研究拠点:ICReDD (Institute for Chemical Reaction Design and Discovery : ICReDD) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 瀧川 一学

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