论文标题
用于氢生产的二维压电材料的应变工程
Strain engineering of two-dimensional piezo-photocatalytic materials for hydrogen production
论文作者
论文摘要
低维过渡金属二分法（TMDC）具有出色的光催化性能和可调性。在这项工作中，使用基于密度功能理论（DFT）的第一原理模拟，我们证明了外部电偏置可以进一步提高六个AB $ _ {2} $的光催化氢生产效率（A = MO，W和B = S，SE，SE，SE，SE，TE）TMDC单层通过利用他们的piezoelectric Resplion。特别是，当受到适当量的电诱导的拉伸双轴应变时，大多数TMDC单层会变成潜在的理想的光催化剂，向氢进化反应（HER）转变为潜在的理想光催化剂。引入拉伸双轴菌株对TMDC单层的有益作用不仅限于减小带隙和适当调整带边缘位置，还可以以这种方式修饰H吸附自由能，以至于她的反应明显受到青睐。
Low-dimensional transition metal dichalcogenides (TMDC) exhibit great photocatalytic performance and tunability. In this work, using first-principles simulations based on density functional theory (DFT), we demonstrate that external electric bias can be employed to further improve the photocatalytic hydrogen production efficiency of the six AB$_{2}$ (A=Mo, W and B=S, Se, Te) TMDC monolayers by exploiting their piezoelectric response. In particular, when subjected to a proper amount of electrically induced tensile biaxial strain, most TMDC monolayers turn into potentially ideal photocatalyst towards the hydrogen evolution reaction (HER). The beneficial effects of introducing tensile biaxial strain on the TMDC monolayers are not limited to the reduction of the band gap and proper adjustment of the band edge positions, but also to the modification of the H adsorption free energy in such a way that the HER reaction is noticeably favored.
