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

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

Physical chemistry chemical physics : PCCP（2023）

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摘要

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.

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unidirectional proton transfer,anatase unidirectional,electric fields,first-principles

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

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