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 Zenga ; b ; Xinyan Xiaoa ; cexyxiao@scut.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Weiping Zhanga ; Caixia Wana ; Hanlu Wangb ; 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
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Geometric and electronic structures of TiO2(0 0 1)-MoS2-graphene are proposed.
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Composite’s electron transfer paths are confirmed by the PDOS analysis.
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Graphene promotes photogenerated electron migration.
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Photogenerated carries are effectively separated by built-in electric fields.