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author:

Lin Sen (Lin Sen.) [1] (Scholars:林森) | Xie Daiqian (Xie Daiqian.) [2]

Indexed by:

Scopus SCIE CSCD

Abstract:

Pure In2O3 is considered as an efficient methanol steam reforming catalyst. Despite of several studies in the past decades, the mechanism of MSR on In2O3 is still not fully understood. In this work, a periodic density functional theory study of the initial dissociation of methanol and water over the In2O3 (110) surface is presented. The activation energy barriers and thermochemistry for several elementary steps are reported. It is found that the energy barriers for O?H bond cleavage of both CH3OH and H2O to produce CH3O and OH species at a surface In-O pair site are very low, indicating that In2O3 (110) can facilely catalyze these two important processes at low temperatures. In addition, the subsequent dehydrogenation of CH3O to CH2O is also found to proceed with a low barrier.

Keyword:

decomposition DFT In2O3 (110) methanol water

Community:

  • [ 1 ] [Lin Sen]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Res Inst Photocatalysis, Fuzhou 350002, Fujian, Peoples R China
  • [ 2 ] [Xie Daiqian]Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem, Inst Theoret & Computat Chem, Nanjing 210093, Jiangsu, Peoples R China

Reprint 's Address:

  • 林森

    [Lin Sen]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Res Inst Photocatalysis, Fuzhou 350002, Fujian, Peoples R China

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Source :

CHINESE JOURNAL OF CHEMISTRY

ISSN: 1001-604X

CN: 31-1547/O6

Year: 2012

Issue: 9

Volume: 30

Page: 2036-2040

0 . 9 1 7

JCR@2012

5 . 5 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:3

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 13

SCOPUS Cited Count: 13

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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