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Combined experimental and density functional theory (DFT) studies on the catalyst design for the oxidative coupling of methane

Authors
Lim, SeoyeonChoi, Jae-WookSuh, Dong JinSong, Kwang HoHam, Hyung ChulHa, Jeong-Myeong
Issue Date
7월-2019
Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
Keywords
Density functional theory; Oxidative coupling of methane; Perovskite; Methyl radical adsorption
Citation
JOURNAL OF CATALYSIS, v.375, pp.478 - 492
Indexed
SCIE
SCOPUS
Journal Title
JOURNAL OF CATALYSIS
Volume
375
Start Page
478
End Page
492
URI
https://scholar.korea.ac.kr/handle/2021.sw.korea/64661
DOI
10.1016/j.jcat.2019.04.008
ISSN
0021-9517
Abstract
Catalytic descriptors were studied to design optimum catalysts for the oxidative coupling of methane (OCM) by combining density functional theory (DFT) calculations and actual reaction experiments. SrTiO3 perovskite catalysts, selected for OCM, were modified using metal dopants, and their electronic structures were calculated using the DFT method. The CH3 adsorption energy E-ads(CH3) and the oxygen vacancy formation energy E-f(vac) exhibited volcano-type correlations with the C-2(+) selectivity and O2- consumption for the formation of COx, respectively. The optimum catalytic activity, represented by the C-2(+) selectivity, was obtained for E-ads(CH3) = -2.0 to -1.5 eV, indicating that overly strong adsorption of methyl radicals (or easily dissociated C-H bonds of methane) and relatively insufficient oxygen supplementation to the catalyst surface improve deep oxidation to CO and CO2. Praseodymium (Pr)- and neodymium (Nd)-doped SrTiO3 catalysts confirm the DFT-predicted optimum electronic structure of the OCM catalysts. (C) 2019 Elsevier Inc. All rights reserved.
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