Mos2-Supported Gold Nanoparticle For Co Hydrogenation

Keywords

alcohol synthesis; catalysis; DFT; nanoparticle; transition metal dichalcogennide

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.

Publication Date

9-7-2017

Publication Title

Journal of Physics Condensed Matter

Volume

29

Issue

41

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1088/1361-648X/aa8314

Socpus ID

85029909415 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/85029909415

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