Construction of direct Z-Scheme photocatalysts for overall water splitting using two-dimensional van der waals heterojunctions of metal dichalcogenides,Journal of Computational Chemistry

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Construction of direct Z-Scheme photocatalysts for overall water splitting using two-dimensional van der waals heterojunctions of metal dichalcogenides
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-11-15 , DOI: 10.1002/jcc.25540
Cen‐Feng Fu ₁ , Ruiqi Zhang ₁ , Qiquan Luo ₁ , Xingxing Li ₁ , Jinlong Yang ₁

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The direct Z‐scheme system constructed by two‐dimensional (2D) materials is an efficient route for hydrogen production from photocatalytic water splitting. In the present work, the 2D van der Waals (vdW) heterojunctions of MoSe2/SnS2, MoSe2/SnSe2, MoSe2/CrS2, MoTe2/SnS2, MoTe2/SnSe2, and MoTe2/CrS2 are proposed to be promising candidates for direct Z‐scheme photocatalysts and verified by first principles calculations. Perpendicular electric field is induced in these 2D vdW heterojunctions, which enhances the efficiency of solar energy utilization. Replacing MoSe2 with MoTe2 not only facilitates the interlayer carrier migration, but also improves the optical absorption properties for these heterojunctions. Excitingly, the 2D vdW MoTe2/CrS2 heterojunction is demonstrated, for the first time, to be 2D near‐infrared‐light driven photocatalyst for direct Z‐scheme water splitting. © 2018 Wiley Periodicals, Inc.

中文翻译：

使用金属二硫属化物的二维范德华异质结构建用于整体水分解的直接 Z-Scheme 光催化剂

由二维（2D）材料构建的直接 Z 型系统是光催化水分解制氢的有效途径。在目前的工作中，MoSe2/SnS2、MoSe2/SnSe2、MoSe2/CrS2、MoTe2/SnS2、MoTe2/SnSe2 和 MoTe2/CrS2 的二维范德华 (vdW) 异质结被认为是直接 Z 方案的有希望的候选者光催化剂并通过第一性原理计算验证。在这些 2D vdW 异质结中感应出垂直电场，从而提高了太阳能利用效率。用 MoTe2 代替 MoSe2 不仅有利于层间载流子迁移，而且还提高了这些异质结的光吸收性能。令人兴奋的是，首次展示了 2D vdW MoTe2/CrS2 异质结，是用于直接 Z 型水分解的二维近红外光驱动光催化剂。© 2018 Wiley Periodicals, Inc.

更新日期：2018-11-15

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