First-principles study on unidirectional proton transfer on anatase TiO2 (101) surface induced by external electric fields

Chiba, Takahiro; Iida, Kenji; Furukawa, Shinya; Hasegawa, Jun-ya

First-principles study on unidirectional proton transfer on anatase TiO2 (101) surface induced by external electric fields

Chiba, Takahiro; Iida, Kenji; Furukawa, Shinya et al.

Physical chemistry chemical physics, 2023, 25(13), 9454-9460

Permalink : https://hdl.handle.net/2115/89759

このアイテムのアクセス数:239件（2026-01-15 11:07 集計）

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https://doi.org/10.1039/d3cp00577a

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アクセス権	metadata only access
URI	https://hdl.handle.net/2115/89759
タイトル	First-principles study on unidirectional proton transfer on anatase TiO2 (101) surface induced by external electric fields
著者	Chiba, Takahiro ; Iida, Kenji ; Furukawa, Shinya ; Hasegawa, Jun-ya
著者名 Chiba, Takahiro
e-Rad_Researcher 20726567 著者名 Iida, Kenji
著者名 Furukawa, Shinya
著者名 Hasegawa, Jun-ya
言語	英語
発行日	2023-03-12
出版者	Royal Society of Chemistry
収録物名	Physical chemistry chemical physics
巻(号)	25(13)
ページ	9454-9460
抄録	The electric field (EF) effect on hydrogen or proton transfer (PT) via hydroxyl groups on an anatase TiO2 (101) surface is examined using first-principles density functional theory and the modern theory of polarization. This study focuses on unidirectional surface PT caused by external EFs at various orientations toward the surface. The preferred PT pathway can change depending on the magnitude and direction of the EF. Detailed analysis reveals that the variation in the energy profile with the EF is significantly different from that determined by the classical electric work of an EF carrying a point charge. The EF effect on the energy profile of the PT is governed by the rearrangement of the chemical bond network at the interface between the water molecules and the surface.
資源タイプ	学術雑誌論文
出版タイプ	Version of Record
PISSN	1463-9076
関連情報 (isIdenticalTo)	出版社版DOI https://doi.org/10.1039/d3cp00577a