MoS2-supported gold nanoparticle for CO hydrogenation. (7th September 2017)

• Record Type: Journal Article
• Authors: Rawal, Takat B; Le, Duy; Rahman, Talat S
• Is Part Of: Journal of physics. Volume 29:Number 41(2017)
• Publication Date: 2017-09-07
• Subjects: catalysis -- alcohol synthesis -- nanoparticle -- transition metal dichalcogennide -- DFT; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aa8314
• Languages: English
• ISSNs: 0953-8984

Abstract

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.