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今天是:

刘建军老师课题组在Applied Surface Science杂志发表论文-2018.1.17

论文名称:New understanding of photocatalytic properties of zigzag and armchair g-C3N4 nanotubes from electronic structures and carrier effective mass.

作者:JianjunLiua,b, Bei Cheng*a

单位:aState Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, PR China

bSchool of Physics and Electronic Information, Huaibei Normal University, Huaibei, Anhui, 235000, PR China

摘要:Low-dimensional g-C3N4 nanostructures own distinct electronic structure and remarkable photocatalytic properties, hence their wide application in the photocatalysis field. However, the correlations of structures and photoinduced carrier migrations with the photocatalytic properties of g-C3N4 nanostructures remain unclear. In this study, the geometrical and electronic structures and the photocatalytic properties of zigzag (n, 0) and armchair (n, n) g-C3N4 nanotubes (n = 6, 9, 12) were systematically investigated using hybrid DFT. Results indicated that the differences in geometrical structures of g-C3N4 nanotubes changed the band gaps and effective mass of carriers. Accordingly, the photocatalytic properties of g-C3N4 nanotubes also changed. Notably, the change trends of band gaps and the effective mass of the electrons and holes were the opposite for zigzag (n, 0) and armchair (n, n) g-C3N4 nanotubes. The absolute band edge potential of (n, 0) and (n, n) g-C3N4 nanotubes can split water for hydrogen production. These theoretical results revealed the correlations of structures and carrier effective mass with the photocatalytic properties of g-C3N4 nanotubes, and provided significant guidance for designing low-dimensional g-C3N4 nanostructures.

Graphical abstract:

影响因子:3.387

分区情况:SCI一区

论文链接:https://doi.org/10.1016/j.apsusc.2017.06.205

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