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author:

Huang, Caijin (Huang, Caijin.) [1] (Scholars:黄彩进) | Ye, Xinxin (Ye, Xinxin.) [2] | Chen, Cheng (Chen, Cheng.) [3] | Lin, Sen (Lin, Sen.) [4] (Scholars:林森) | Xie, Daiqian (Xie, Daiqian.) [5]

Indexed by:

Scopus SCIE

Abstract:

The catalytic oxidation of CO toward CO2 on ruthenium-embedded hexagonal boron nitride nanosheet (h-BN) was studied by periodic first-principle methods. The calculation results indicate that this catalyst is extremely stable and the adsorbed oxygen species can be efficiently activated by the embedded metal atom. Two reaction pathways of the CO oxidation were considered in detail: the Langmuir-Hinshelwood (LH) and the Eley-Rideal (ER) pathways. As a result, the CO oxidation process would like to firstly take place following ER mechanism to produce CO2 plus an atomic O and then a second CO reacts with the remanent oxygen atom to form CO2 through LH pathway. The calculated energy barriers for these two reaction steps are as low as 0.42 and 0.37 eV, respectively, indicating its application at low temperatures. This study can be expected to provide useful information for the development of highly active catalyst for CO oxidation. (C) 2013 Elsevier B.V. All rights reserved.

Keyword:

Adsorption CO oxidation Density of states First principle Reaction mechanism Ru-embedded h-BN

Community:

  • [ 1 ] [Huang, Caijin]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Res Inst Photocatalysis, Fuzhou 350002, Peoples R China
  • [ 2 ] [Ye, Xinxin]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Res Inst Photocatalysis, Fuzhou 350002, Peoples R China
  • [ 3 ] [Chen, Cheng]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Res Inst Photocatalysis, Fuzhou 350002, Peoples R China
  • [ 4 ] [Lin, Sen]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Res Inst Photocatalysis, Fuzhou 350002, Peoples R China
  • [ 5 ] [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, Peoples R China

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Source :

COMPUTATIONAL AND THEORETICAL CHEMISTRY

ISSN: 2210-271X

Year: 2013

Volume: 1011

Page: 5-10

1 . 3 6 8

JCR@2013

3 . 0 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:3

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 108

SCOPUS Cited Count: 109

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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