Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting

Yin-Pai, L.; Bocharov, D.; Isakoviča, I.; Pankratov, V.; Popov, A.A.; Popov, A.I.; Piskunov, S.

Авторы: Yin-Pai Lin, Bocharov Dmitry, Isakoviča Inta, Pankratov Vladimir, Popov Aleksandr A., Popov Anatoli I., Piskunov Sergei
Журнал: Electronic materials
Том: 4
Номер: 1
Год издания: 2023
Издательство: MDPI
Местоположение издательства: Basel, Switzerland
Первая страница: 33
Последняя страница: 48
DOI: 10.3390/electronicmat4010004
Аннотация: Chloride is one of the most abundant ions in sea water, which is more available thanfresh water. Due to lack of H2O adsorbate states near the valence band maximum (VBM) edge, the difficulty of water dissociation incidents has been reported on the rutile TiO2 surface as the excitation energy is around the band gap energy of TiO2. It is interesting whether the extra chloride can be a benefit to the water dissociation or not. In this study, the models of chlorine adatoms placed on the rutile TiO2 (110)/water interface are constructed using ab initio methods. The time-dependent spatial charges, bond-lengths of water molecules, and Hirshfeld charges are calculated by real-time time-dependent density functional theory and the Ehrenfest dynamics theory for investigating the excited state nonadiabatic dynamics of water dissociation. This study presents two photoinduced water-splitting pathways related to chlorine and analyzes the photogenerated hole along the reactions.The first step of water dissociation relies on the localized competition of oxygen charges between the dissociated water and the bridge site of TiO2 for transforming the water into hydroxyl and hydrogen by photoinduced driving force.
Добавил в систему: Попов (Popov) Анатолий (Anatoli) Иванович

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Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splittingстатья

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