标题： 从头计算研究过渡金属二硫属化物在二氧化碳加氢制甲醇中的应用 显示英文标题

标题： Ab-initio investigation of transition metal dichalcogenides for the hydrogenation of carbon dioxide to methanol

摘要： 我们通过计算研究了MoSe$_2$、WS$_2$和WSe$_2$纳米带和纳米片对CO$_2$部分加氢生成甲醇的催化潜力，通过比较它们的电子性质、吸附性质和缺陷性质与已知热催化剂MoS$_2$的性质。我们确定硒缺乏的MoSe$_2$（其次是WSe$_2$）纳米片有利于选择性生成甲醇。 显示英文摘要

摘要： We computationally investigate the catalytic potential of MoSe$_2$, WS$_2$, and WSe$_2$ nanoribbons and nanosheets for the partial hydrogenation of CO$_2$ to methanol by comparing their electronic, adsorption, and defect properties to MoS$_2$, a known thermo-catalyst. We identify Se-deficient MoSe$_2$ (followed by WSe$_2$) nanosheets to be favorable for selective methanol formation.