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首页> 外文期刊>Applied Surface Science >Interface charge transfer and enhanced visible light response of graphene/anatase TiO2 (110) systems with and without oxygen vacancy: A DFT plus U calculation
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Interface charge transfer and enhanced visible light response of graphene/anatase TiO2 (110) systems with and without oxygen vacancy: A DFT plus U calculation

机译：具有和不具有氧空位的石墨烯/锐钛矿型TiO2（110）系统的界面电荷转移和增强的可见光响应：DFT加U计算

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摘要

Interactions between graphene and anatase TiO2 (110) surface with and without oxygen vacancy (V-O) are investigated by first-principle calculations. The close but non-destroyed contact at interface facilitates photo-excited electron transfer between graphene and TiO2. With a work function (WF) smaller than perfect TiO2 substrate, graphene is typically electron depleted. However, the introduction of surface VO decreases the WF of TiO2 remarkably and smaller than graphene, which induces electron transfer with reversed direction and accumulate at graphene sheet. Especially, the evident red shift of the optical absorption edge and obviously enhanced absorption intensity in the visible region for both combined configurations illustrate the enhancement mechanism of photocatalytic performance. (C) 2017 Elsevier B.V. All rights reserved.
机译：通过第一性原理计算研究了有氧空位（V-O）和无氧空位（V-O）的石墨烯与锐钛矿型TiO2（110）表面之间的相互作用。界面处紧密但无损的接触有助于石墨烯和TiO2之间的光激发电子转移。由于功函（WF）小于完美的TiO2衬底，因此石墨烯通常会耗尽电子。然而，表面VO的引入显着降低了TiO2的WF，并且比石墨烯小，从而引起电子反向转移并积累在石墨烯片上。特别是，两种组合构型的光吸收边缘的明显红移和可见光区域中明显增强的吸收强度说明了光催化性能的增强机理。 （C）2017 Elsevier B.V.保留所有权利。

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