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

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

研究成果: Article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)69-77
ページ数9
ジャーナルJournal of Molecular Catalysis A: Chemical
118
1
DOI
出版ステータスPublished - 1997 4月 11
外部発表はい

ASJC Scopus subject areas

  • 触媒
  • プロセス化学およびプロセス工学
  • 物理化学および理論化学

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