不同晶体结构金属氧化物催化小分子分解的BEP关系

Translated title of the contribution: BEP Relation of Metal Oxides with Different Crystal Structures

Jing Lin Wang, Hai Feng Wang*, Pei Jun Hu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

This work explored the Br∅nsted-Evans-Polanyi (BEP) relations for the dissociation reaction of small molecules such as CO, O2, NO and N2 on two metal oxides with different crystal structures, i.e. the rutile- and NaCl-typed ones, aiming to shed light on the differences on the BEP relation between the metal oxides and transition metal, as well as between the metal oxides with different crystal types. Firstly, they basically possessed the same slope of the BEP relation with that on the transition metal surface, but give a large difference for the intercept term; The intercept of the BEP relation on metal oxides was shown much smaller than that on the flat metals and even smaller than that on the stepped metals. The reason for reduction of the intercept of the BEP relations was mainly ascribed to the relative weak binding ability of metal oxides; The dissociation configuration at TS is more FS-like, and the energy barrier of reverse synthesis reaction is much lower. Secondly, the similar BEP relations were presented on the rutile-typed oxide (110) and NaCl oxide (100) surface, because of their similar local structure characteristics, implying the dependence of surface structure on the intercept of BEP relations, and an extended study on the metal carbide and nitrides confirmed this point. Furthermore, the BEP relation on metal oxides could be further divided into two groups based on the transition state (TS) configuration type, and the BEP relation with late typed TS exhibited a larger slope (close to 1) and a smaller intercept in comparison with that of early typed TS.

Translated title of the contributionBEP Relation of Metal Oxides with Different Crystal Structures
Original languageChinese
Pages (from-to)707-714
Number of pages8
JournalHuadong Ligong Daxue Xuebao/Journal of East China University of Science and Technology
Volume44
Issue number5
DOIs
Publication statusPublished - 30 Oct 2018

Keywords

  • BEP relation
  • Density functional theory
  • Local surface structure
  • Metal oxides
  • Transition state configuration type

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Engineering(all)
  • Materials Chemistry

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