• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

author:

Wang Bing-Qian (Wang Bing-Qian.) [1] | Tao Hui-Lin (Tao Hui-Lin.) [2] | Tang Ji-Lin (Tang Ji-Lin.) [3] | Li Yi (Li Yi.) [4] (Scholars:李奕) | Lin Wei (Lin Wei.) [5] (Scholars:林伟) | Zhang Yong-Fan (Zhang Yong-Fan.) [6] (Scholars:章永凡)

Indexed by:

Scopus SCIE CSCD

Abstract:

A comprehensive density functional theory calculation was employed to investigate the possible reaction pathways and mechanisms of methane complete oxidation (CH4 + 2O(2) -> CO2 + 2H(2)O) on different manganese oxides including alpha-MnO2(100) and beta-MnO2(111) surfaces. According to a coupling of the Mars-van Krevelen and Langmuir-Hinshelwood mechanism, the activation energy barrier and the reaction energy of each elementary surface reaction were determined. Our calculated results show that the detailed processes for methane oxidation on two surfaces are different due to the differences in the surface structure. The breaking of the last C-H bond of CH4 molecule is the rate-determining step with an activation barrier of 0.85 eV for alpha-MnO2(100) surface. By contrast, the overall reaction rate on beta-MnO2(111) surface is limited by the dissociation of the second O-2 molecule adsorbed on the vacancy site, and re-oxidation of the reduced beta-MnO2(111) surface by the gaseous oxygen requires a much higher energy barrier of 1.44 eV As a result, the alpha-MnO2(100) exhibits superior activity and durability in the methane oxidation reaction than beta-MnO2(111) surface. The present study provides insight into understanding the structure-catalytic activity relationship of the catalysts based on manganese oxides towards the methane oxidation reaction.

Keyword:

dehydrogenation density manganese oxides methane oxidization reaction mechanism

Community:

  • [ 1 ] [Wang Bing-Qian]Fuzhou Univ, Coll Chem, Fuzhou 350116, Peoples R China
  • [ 2 ] [Tao Hui-Lin]Fuzhou Univ, Coll Chem, Fuzhou 350116, Peoples R China
  • [ 3 ] [Tang Ji-Lin]Fuzhou Univ, Coll Chem, Fuzhou 350116, Peoples R China
  • [ 4 ] [Li Yi]Fuzhou Univ, Coll Chem, Fuzhou 350116, Peoples R China
  • [ 5 ] [Lin Wei]Fuzhou Univ, Coll Chem, Fuzhou 350116, Peoples R China
  • [ 6 ] [Zhang Yong-Fan]Fuzhou Univ, Coll Chem, Fuzhou 350116, Peoples R China

Reprint 's Address:

  • 章永凡

    [Zhang Yong-Fan]Fuzhou Univ, Coll Chem, Fuzhou 350116, Peoples R China

Show more details

Related Keywords:

Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2020

Issue: 8

Volume: 39

Page: 1405-1421

0 . 8 9 3

JCR@2020

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:160

JCR Journal Grade:4

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

Online/Total:264/10053448
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1