Cluster quantum-chemical MINDO/3 study of HCOOH interactions with nonpolar (101̄0) surface of ZnO

N. U. Zhanpeisov, H. Nakatsuji, M. Hada, M. Yoshimoto

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

A modified MINDO/3 method was applied to the study of formic acid interactions with a nonpolar (101̄0) surface of pure zinc oxide. Molecular adsorption of both cis- and trans-HCOOH takes place on coordinatively unsaturated active sites including two-coordinated zinc cations, i.e., Zn(2C)/2+ centres. Regular (101̄0) surface of ZnO containing three-coordinated both acid and base centres are inactive at low or room temperatures; they are activated under relatively moderate temperature regions. Dissociative adsorption of HCOOH leads to the formation of a formate anion stabilized on an acid sites and of a proton connected to a basic site. For a formate anion fragment, a bridge or a bidentate structure is energetically more preferable compared to an unidentate structure. On the basis of the computational results, two channels of dissociative adsorption of HCOOH are discussed.

Original languageEnglish
Pages (from-to)69-77
Number of pages9
JournalJournal of Molecular Catalysis A: Chemical
Volume118
Issue number1
DOIs
Publication statusPublished - 1997 Apr 11
Externally publishedYes

Keywords

  • HCOOH
  • Quantum-chemical study
  • Zinc oxide

ASJC Scopus subject areas

  • Catalysis
  • Process Chemistry and Technology
  • Physical and Theoretical Chemistry

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