Interfacial charge transfer and mechanisms of enhanced photocatalysis of an anatase TiO<sub>2</sub>(0 </ce:hsp>0 </ce:hsp>1)-MoS<sub>2</sub>-graphene nanocomposite: A first-principles investigation

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Interfacial charge transfer and mechanisms of enhanced photocatalysis of an anatase TiO₂(0 0 1)-MoS₂-graphene nanocomposite: A first-principles investigation

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作者：Xingye Zeng^a ; ^b ; Xinyan Xiao^a ; ^{cexyxiao@scut.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Weiping Zhang^a ; Caixia Wan^a ; Hanlu Wang^b ; ^{wanghlu@mail2.sysu.edu.cn" class="auth_mail" title="E-mail the corresponding author}
关键词：Titanium dioxide ; Molybdenum disulfide ; Graphene ; Charger transfer ; Photocatalytic mechanism ; Nanocomposite ; Density functional theory
刊名：Computational Materials Science
出版年：2017
出版时间：January 2017
年：2017
卷：126
期：Complete
页码：43-51
全文大小：3296 K

文摘

•: Geometric and electronic structures of TiO₂(0 0 1)-MoS₂-graphene are proposed.
•: Composite’s electron transfer paths are confirmed by the PDOS analysis.
•: Graphene promotes photogenerated electron migration.
•: Photogenerated carries are effectively separated by built-in electric fields.