Effective methane conversion to methanol on bi-functional graphene-oxide-supported platinum nanoclusters (Pt-5) - a DFT study

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Title:	Effective methane conversion to methanol on bi-functional graphene-oxide-supported platinum nanoclusters (Pt-5) - a DFT study
Authors:	Chang, CC (Chang, Chun-Chih) Liu, CY (Liu, Chi-You) Sun, YC (Sun, Ying-Chieh)
Contributors:	化材系
Keywords:	INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS N CLUSTERS OXIDATION CO ADSORPTION MECHANISM HYDROGEN OXYGEN ACTIVATION
Date:	2020-03-07
Issue Date:	2020-12-10 13:48:47 (UTC+8)
Abstract:	Nowadays identifying a high-performance catalyst for converting methane to methanol is crucial because methanol serves as an excellent energy source and has wide chemical applications. In the present study, we used DFT, a computational chemistry method, to investigate the reaction mechanism of methanol production by conversion of methane on Pt-5 nanoparticles supported on graphene oxide (GO) substrates. Computational results predicted that the Pt-5/GO system exhibits excellent catalysis efficiency, compared with those of the previously examined Pt-2/GO and Pt2O2/GO systems. Energetics of examined molecular species and the reaction mechanism showed that the Pt-5/GO system exhibits high stability in this catalysis reaction and catalyzes the reaction efficiently. Moreover, between the two investigated surfaces GO and UGO, GO performed better and should be a promising catalyst support to convert methane into methanol.
Relation:	PHYSICAL CHEMISTRY CHEMICAL PHYSICS 卷冊: 22 期: 9 頁數: 4967-4973
Appears in Collections:	[Department of Chemical & Materials Engineering] journal articles

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