Shao Changqing, Ren Kai, Huang Zhaoming, Yang Jingjiang, Cui Zhen
School of Applied Engineering, Zhejiang Institute of Economics and Trade, Hangzhou, China.
School of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing, China.
Front Chem. 2022 Feb 14;10:847319. doi: 10.3389/fchem.2022.847319. eCollection 2022.
Recently, the energy shortage has become increasingly prominent, and hydrogen (H) energy has attracted extensive attention as a clean resource. Two-dimensional (2D) materials show excellent physical and chemical properties, which demonstrates considerable advantages in the application of photocatalysis compared with traditional materials. In this investigation, based on first-principles methods, 2D PtS and MoTe are selected to combine a heterostructure using van der Waals (vdW) forces, which suggests a type-II band structure to prevent the recombination of the photogenerated charges. Then, the calculated band edge positions reveal the decent ability to develop the redox reaction for water splitting at pH 0. Besides, the potential drop between the PtS/MoTe vdW heterostructure interface also can separate the photogenerated electrons and holes induced by the charge density difference of the PtS and MoTe layers. Moreover, the fantastic optical performances of the PtS/MoTe vdW heterostructure further explain the promising advanced usage for photocatalytic decomposition of water.
近年来，能源短缺问题日益突出，氢能作为一种清洁能源受到了广泛关注。二维（2D）材料展现出优异的物理和化学性质，与传统材料相比，在光催化应用中具有相当大的优势。在本研究中，基于第一性原理方法，选择二维PtS和MoTe利用范德华（vdW）力结合形成异质结构，其呈现出II型能带结构以防止光生电荷的复合。然后，计算得到的能带边缘位置表明在pH值为0时具有良好的发展水分解氧化还原反应的能力。此外，PtS/MoTe范德华异质结构界面之间的电势降也能够分离由PtS和MoTe层的电荷密度差所诱导的光生电子和空穴。而且，PtS/MoTe范德华异质结构出色的光学性能进一步说明了其在光催化分解水方面具有广阔的应用前景。
