Rolling the WSSe Bilayer into Double-Walled Nanotube for the Enhanced Photocatalytic Water-Splitting Performance

Nanomaterials

Jingzhou Qin¹  Li Sun²  Lin Ju³  Liran Shi³  Gui Yang³  Jing Zhang³ 

[1] College of Chemistry and Chemical Engineering, Anyang Normal University, Anyang 455000, China;Key Lab of Advanced Transducers and Intelligent Control System, Taiyuan University of Technology, Ministry of Education, Taiyuan 030024, China;School of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, China;

关键词: photocatalysis;    water-splitting;    WSSe bilayer;    double-walled nanotube;   

DOI  :  10.3390/nano11030705

来源: DOAJ

【 摘 要 】

For the emerging Janus transition metal dichalcogenides (TMD) layered water-splitting photocatalysts, stacking the monolayers to form bilayers has been predicted to be an effective way to improve their photocatalytic performances. To achieve this, the stacking pattern plays an important role. In this work, by means of the density functional theory calculations, we comprehensively estimate energetical stability, light absorption and redox capacity of Janus WSSe bilayer with different stacking patterns. Unfortunately, the Janus WSSe bilayer with the most stable configuration recover the out-of-plane symmetry, which is not in favor of the photocatalytic reactions. However, rolling the Janus WSSe bilayer into double-walled nanotube could stabilize the appropriate stacking pattern with an enhanced instinct dipole moment. Moreover, the suitable band edge positions, high visible light absorbance, outstanding solar-to-hydrogen efficiency (up to 28.48%), and superior carrier separation promise the Janus WSSe double-walled nanotube the potential for the photocatalytic water-splitting application. Our studies not only predict an ideal water-splitting photocatalyst, but also propose an effective way to improve the photocatalytic performances of Janus layered materials.

【 授权许可】

Unknown