MoS2-supported gold nanoparticle for CO hydrogenation

Abstract

Employing dispersion-corrected density functional theory, we examine the geometry, electronic structure, and reactivity of 13-atom Au nanoparticle supported on defect-laden single-layer MoS2. The planar structure of Au13 favored in isolated phase, transforms into the three-dimensional structure when supported on MoS2. We find that charge is transferred from MoS2 to Au13, and that the electron density is also distributed away from the Au13/MoS2 interfacial region—making Au sites away from the interface catalytically active. Owing to effect of the support, the Au d states become narrower, and the frontier states appear close to the Fermi level. Consequently, in contrast to the reactivity of Au13/TiO2 toward methanol decomposition, Au13/MoS2 offers excellent activity toward methanol synthesis, as demonstrated here, via CO hydrogenation.