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

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.