标题： 基于第一性原理的过渡金属掺杂WSe$_{2}$单层在光催化水分解中的研究 显示英文标题

标题： First Principles Investigation of Transition Metal Doped WSe$_{2}$ Monolayer for Photocatalytic Water Splitting

摘要： 光催化水分解作为一种可再生能源来源，是有限化石燃料的有前途的替代方案。 从太阳能到氢能的转换效果主要依赖于材料。 以前，研究人员研究了不同的TMD，如WS$_{2}$和 PdSe$_{2}$。 这些材料在某些方面表现良好，例如强吸附稳定性和对HER的有希望的能力，然而，它们的带隙仍然不理想。 在本文中，我们研究了一种新的TMD材料WSe$_{2}$，该材料目前用于异质结构光催化剂。 据我们所知，这是首次评估使用过渡金属掺杂的WSe$_{2}$作为光催化水分解的潜在光催化剂。 使用第一性原理计算，我们评估了原始WSe2以及Cr、Mo、Ta和Re掺杂的WSe$_{2}$的带隙和其他光催化能力。 与之前研究的TMD材料相比，我们新研究的三种材料（未掺杂、Mo掺杂和Ta掺杂的WSe$_{2}$）表现出更理想的带隙，接近理想值（1.23eV）；我们材料的带边位置也更接近H$^{+}$/H$_{2}$的理想还原电位和O$_{2}$/H$_{2}$O的氧化电位。 此外，Mo和Ta掺杂的WSe$_{2}$单层发生放热过程，表明稳定的单层结构。 在三种选定的材料中，未掺杂的WSe$_{2}$表现出最强的水吸附能力。 我们的结果证实了原始的、钼掺杂的和铬掺杂的 WSe$_{2}$作为水分解的潜在光催化剂。 显示英文摘要

摘要： Photocatalytic water splitting is a promising renewable energy source as an alternative for limited fossil fuels. The effectiveness of the conversion from solar energy to hydrogen fuel relies primarily on the material. Previously, researchers studied different TMDs such as WS$_{2}$, and PdSe$_{2}$. These materials perform well in certain aspects such as strong adsorption stability and promising abilities for HER, however, their band gaps are still not ideal. In this paper, we studied a new TMD material WSe$_{2}$, which is currently used in heterostructure photocatalysts. To our knowledge, this is the first assessment of using transition metal doped WSe$_{2}$ as potential photocatalysts for photocatalytic water splitting. Using first principles calculations, we evaluated the band gaps and other photocatalytic abilities of pristine WSe2 as well as Cr, Mo, Ta, and Re doped WSe$_{2}$. Compared to previously studied TMD materials, three of our newly studied materials (pristine, Mo doped, and Ta doped WSe$_{2}$)demonstrated more desirable band gaps, which are closer to being ideal (1.23eV); The band edge positions of our materials are also closer to the ideal reduction potential of H$^{+}$/H$_{2}$ and the oxidation potential of O$_{2}$/H$_{2}$O. Furthermore, Mo and Ta doped WSe$_{2}$ monolayers undergo an exothermic process, indicating stable monolayers. Of the three selected materials, pristine WSe$_{2}$ exhibits the strongest water adsorption abilities. Our results substantiates pristine, Mo doped, and Cr doped WSe$_{2}$ as potential photocatalysts for water splitting.