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author:

Lin, Sen (Lin, Sen.) [1] (Scholars:林森) | Ma, Jianyi (Ma, Jianyi.) [2] | Ye, Xinxin (Ye, Xinxin.) [3] | Xie, Daiqian (Xie, Daiqian.) [4] | Guo, Hua (Guo, Hua.) [5]

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EI Scopus SCIE

Abstract:

The hydrogenation of CO on Pd can lead to methane via the Fischer-Tropsch process and methanol via oxygenate synthesis. Despite the fact that the former is thermodynamically favored, the catalysis is mostly selective to the latter. Given the importance of methanol synthesis in both industry applications and fundamental understanding of heterogeneous catalysis, it is highly desirable to understand the mechanism and selectivity of CO hydrogenation on Pd catalysts. In this work, this process is studied on Pd(111) using periodic plane-wave density functional theory and kinetic Monte Carlo simulations. The barriers and reaction energies for the methanol and methane formation are systematically explored. Our results suggest that methanol is formed via CO* -> CHO* -> HCOH* -> CH2OH* -> CH3OH*. The HCOH* and CH2OH* intermediates, which feature a C-O single bond, were found to possess the lowest barriers for C-O bond fission, but they are still higher than those in methanol formation, thus confirming the kinetic origin of the experimentally observed selectivity of the Pd catalysts toward methanol.

Keyword:

Community:

  • [ 1 ] [Lin, Sen]Fuzhou Univ, Res Inst Photocatalysis, Fujian Prov Key Lab Photocatalysis, State Key Lab Breeding Base, Fuzhou 350002, Peoples R China
  • [ 2 ] [Ye, Xinxin]Fuzhou Univ, Res Inst Photocatalysis, Fujian Prov Key Lab Photocatalysis, State Key Lab Breeding Base, Fuzhou 350002, Peoples R China
  • [ 3 ] [Ma, Jianyi]Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
  • [ 4 ] [Xie, Daiqian]Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Nanjing 210093, Jiangsu, Peoples R China
  • [ 5 ] [Guo, Hua]Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

Reprint 's Address:

  • 林森

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

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Source :

JOURNAL OF PHYSICAL CHEMISTRY C

ISSN: 1932-7447

Year: 2013

Issue: 28

Volume: 117

Page: 14667-14676

4 . 8 3 5

JCR@2013

3 . 3 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 28

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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