MoS2-supported gold nanoparticle for CO hydrogenation

Rawal, Takat B.; Le, Duy; Rahman, Talat S.

doi:10.1088/1361-648x/aa8314

MoS₂-supported gold nanoparticle for CO hydrogenation

Journal Article · Thu Sep 07 00:00:00 EDT 2017 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648x/aa8314· OSTI ID:1523407

Rawal, Takat B. ^[1]; Le, Duy ^[1]; Rahman, Talat S. ^[2]

Univ. of Central Florida, Orlando, FL (United States)
Univ. of Central Florida, Orlando, FL (United States); Donostia International Physics Center (DIPC), San Sebastian (Spain)

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. Here, 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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-07ER15842

OSTI ID:: 1523407

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 41 Vol. 29; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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