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author:

Lin, Sen (Lin, Sen.) [1] | Xie, Daiqian (Xie, Daiqian.) [2] | Guo, Hua (Guo, Hua.) [3]

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EI Scopus SCIE

Abstract:

PdZn alloy has been shown to catalyze methanol steam reforming (MSR), producing hydrogen gas and carbon dioxide with high selectivity. Despite many studies, the mechanism for MSR on this catalyst is still not completely understood. In this work, several possible pathways of MSR are explored using a plane-wave density functional theory. The focus is placed on the reaction network starting from a facile reaction between adsorbed formaldehyde and hydroxyl species, produced from the decomposition of methanol and water, respectively. These pathways were found to have barriers lower than the rate-limiting step, namely, the dehydrogenation of methoxyl, and they involve species that have been detected in various experiments. Interestingly, the reaction pathways share many similarities with the MSR process on copper, which is the traditional catalyst for MSR.

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Community:

  • [ 1 ] [Lin, Sen]Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Nanjing 210093, Peoples R China
  • [ 2 ] [Xie, Daiqian]Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Nanjing 210093, Peoples R China
  • [ 3 ] [Xie, Daiqian]Fuzhou Univ, State Key Lab Breeding Base Photocatalysis, Fuzhou 350002, Peoples R China
  • [ 4 ] [Guo, Hua]Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

Reprint 's Address:

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    [Xie, Daiqian]Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Nanjing 210093, Peoples R China

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Source :

JOURNAL OF PHYSICAL CHEMISTRY C

ISSN: 1932-7447

Year: 2011

Issue: 42

Volume: 115

Page: 20583-20589

4 . 8 0 5

JCR@2011

3 . 3 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count: 66

SCOPUS Cited Count: 65

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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