Photocatalytic properties of graphene-supported titania clusters from density-functional theory,Journal of Computational Chemistry

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Photocatalytic properties of graphene-supported titania clusters from density-functional theory
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-06-16 , DOI: 10.1002/jcc.26363
Sabuhi V Badalov ₁ , René Wilhelm ₂ , Wolf G Schmidt ₁

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Density‐functional theory calculations of (TiO2)n clusters (n = 1–5) in the gas phase and adsorbed on pristine graphene as well as graphene quantum dots are presented. The cluster adsorption is found to be dominated by van der Waals forces. The electronic structure and in particular the excitation energies of the bare clusters and the TiO2/graphene composites are found to vary largely in dependence on the size of the respective constituents. This holds in particular for the energy and the spatial localization of the highest occupied and lowest unoccupied molecular orbitals. In addition to a substantial gap narrowing, a pronounced separation of photoexcited electrons and holes is predicted in some instances. This is expected to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites are predicted to be promising photocatalysts with improved electronic and photocatalytic properties compared to bulk TiO2.

中文翻译：

从密度泛函理论看石墨烯负载二氧化钛团簇的光催化性能

介绍了气相中（TiO2）n 簇（n = 1-5）吸附在原始石墨烯和石墨烯量子点上的密度泛函理论计算。发现团簇吸附受范德华力支配。发现裸簇和 TiO2/石墨烯复合材料的电子结构，特别是激发能在很大程度上取决于各自成分的大小。这尤其适用于最高占据和最低未占据分子轨道的能量和空间定位。除了显着的间隙变窄之外，在某些情况下还预测了光激发电子和空穴的明显分离。预计这将延长光激发载流子的寿命。共，

更新日期：2020-06-16

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