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劉建軍老師課題組在Journal of Physical Chemistry C雜志發表論文-2018.1.17

論文名稱:High Photocatalytic Activity of Heptazine-Based g-C3N4/SnS2 Heterojunction and Its Origin: Insights from Hybrid DFT

作者:Jianjun Liu*??, EndaHua§

單位:?School of Physics and Electronic Information,?Huaibei Normal University, Huaibei, Anhui 235000,?P. R. China

?State Key Laboratory of Advanced Technology for Materials Synthesis and Processing,?Wuhan University of Technology, Wuhan 430070,?P. R. China

§School of Physical Sciences, University of Science and Technology of China, Hefei 230026, P. R. China

摘要:The g-C3N4-based composite structure exhibits excellent photocatalytic performance. However, their photogenerated carrier transfer and photocatalytic reaction mechanism were unclear. In this study, a 2D/2D g-C3N4/SnS2 heterojunction was systematically investigated by a hybrid density functional approach. Results indicated that the g-C3N4/SnS2 heterojunction was a staggered band alignment structure, and band bending occurred at the interface. A built-in electric field from the g-C3N4 surface to the SnS2 surface was formed by interfacial interaction. During visible-light irradiation, excited electrons in the conduction band maximum (CBM) of SnS2 easily recombined with the holes in the VBM of g-C3N4 under the electric field force. As a result, photogenerated electrons and holes naturally accumulate at the CBM of g-C3N4 and the valence band maximum (VBM) of SnS2, respectively. The effective separation of holes and electrons in space was advantageous to them participating in catalytic reactions on a different surface. Consequently, a direct Z-scheme photocatalytic reaction mechanism was established to enhance the photocatalytic activity of the g-C3N4/SnS2 heterojunction. Our results not only reveal the photocatalytic reaction mechanism of the g-C3N4/SnS2 heterojunction but also provide a theoretical guidance for the design and preparation of novel g-C3N4-based composite structures.

Graphical abstract:

影響因子:4.536

分區情況:SCI二區

論文鏈接:http://pubs.acs.org/doi/10.1021/acs.jpcc.7b07914

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