Two-dimensional multilayer M2CO2 (M = Sc, Zr, Hf) as photocatalysts for hydrogen production from water splitting: a first principles study
Two-dimensional multilayer M2CO2 (M = Sc, Zr, Hf) as photocatalysts for hydrogen production from water splitting: a first principles study
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二维多层 M2CO2（M = Sc、Zr、Hf）作为光催化剂用于水分解制氢：第一原理研究
DOI：
10.1039/c7ta08812d
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发表时间：
2017-12-21
影响因子：
11.9
通讯作者：
Yang, Jinlong
中科院分区：
文献类型：
--
作者：
Fu, Cen-Feng;Li, Xingxing;Yang, Jinlong
目前，各种二维（2D）单层材料已被预测为水裂解的光催化剂。在本工作中，二维多层Zr2CO2，Hf2CO2和Sc2CO2的结构和电子性质的密度泛函理论计算进行了探索。我们发现，多层Zr_2CO_2和Hf_2CO_2的带隙随着层数的增加而变小，并且带边位置证明不适合于驱动析氧反应。然而，施加适当的应变多层Zr2CO2和Hf2CO2可以使它们成为可用的光催化剂用于水的裂解。对于Sc2CO2，由于单层Sc2CO2内建的垂直电场，使得多层Sc2CO2有更多可行的堆叠构型，但其中一些多层Sc2CO2也被证明是潜在的水裂解光催化剂。
Currently, various two-dimensional (2D) monolayer materials have been predicted to be photocatalysts for water splitting. In the present work, the structural and electronic properties of 2D multilayer Zr2CO2, Hf2CO2 and Sc2CO2 are explored by density functional theory calculations. We found that the band gap of multilayer Zr2CO2 and Hf2CO2 becomes smaller with increasing layer number and the band edge positions demonstrate to be not suitable for driving the oxygen evolution reaction. However, applying an appropriate strain to multilayer Zr2CO2 and Hf2CO2 could make them into available photocatalysts for water splitting. For Sc2CO2, due to the built-in perpendicular electric field in monolayer Sc2CO2, there are more feasible stacking configurations of multilayer Sc2CO2, yet some of the multilayer Sc2CO2 are also proved to be potential photocatalysts for water splitting.