Improved Stability and Catalytic Properties of Au₁₆ Cluster Supported on Graphane

Abstract

Using the density functional theory with the generalized gradient approximation, we have examined the stability and the catalytic properties of Au16 gold cage structure supported on graphane. The substantially improved stability is confirmed by the first-principles molecular dynamics simulation at the temperature above 500 K. The energy barrier is only 0.47 eV for the Langmuir–Hinshelwood oxidation process for a CO coadsorbed on catalyst with an O2 molecule. The following Eley–Rideal oxidation process can happen almost simultaneously for its low activation barrier of ∼0.13 eV. A simple model to mimic the situation of the full coverage of CO on gold catalyst can experience oxidation by overcoming 0.63 eV energy barrier, which suggests the CO tolerant property of the complex graphane-based gold catalyst.

Penta-BxNy sheet: a density functional theory study of two-dimensional material

“…The charge accumulation on dinitrogen as presented in Table 1 would induce a local electric field to affect the adsorption of charged or polarized molecules, being like the case of H 2 adsorption on C 60 (OM) 12 (M = Li and Na) clusters 38 . We have used the climbing image nudged elastic band method to study O 2 dissociation 43 44 45 46 , whose activation energy is calculated to be >2.6 eV to hinder the oxidization of penta -BN 2 . In our studies, we have also investigated the structural stability in the conditions of oxygen molecules.…”

Growth morphology and properties of metals on graphene

“…For example, due to its high surface area and low manufacturing cost, graphene has been used as substrate for surface-supported catalysis. Graphene-supported nanocatalysis with Pt [150][151][152][153], Pd [154], Au [155,156], and metal alloys [157][158][159][160][161][162] has been reported. The thermal stability of transition and noble metal nanostructures on graphene is crucial for the performance of the catalysis applications.…”

A Theoretical Study of Single-Atom Catalysis of CO Oxidation Using Au Embedded 2D h-BN Monolayer: A CO-Promoted O2 Activation

“…In recent years, two-dimensional monolayer materials, such as graphene, have been used as promising catalyst supports for their large specific surface areas, novel electronic and thermal properties, and close contact with catalysts, which may play an important role in activity enhancement of catalysts 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 . To achieve atomically dispersed metal on graphene, various vacancy defects have been introduced into carbon network of graphene, strengthening the interaction between the metal atom and graphene.…”