Cluster quantum-chemical MINDO/3 study of the nature of hydroxyl groups on a calcium oxide surface

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

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

A modified MINDO/3 method was applied to study water molecule interaction with a pure calcium oxide using a supermolecular approach. The calcium oxide was modelled by a Ca32O32 four-layer molecular cluster containing all sets of the most chemically active low-coordinated calcium and oxygen ions (Ca(LC)/2-) and O(LC)/2-). It is shown that the dissociative adsorption of water molecule on a pair of acid-base centers of CaO is energetically more favorable than the molecular forms of adsorption on an acidic sites. O-H stretching frequencies of six kinds of hydroxyl groups on a CaO calculated by a harmonic oscillator approach can be ascribed to the corresponding local structures.

Original languageEnglish
Pages (from-to)63-67
Number of pages5
JournalJournal of Molecular Catalysis A: Chemical
Volume112
Issue number1
DOIs
Publication statusPublished - 1996 Oct 10
Externally publishedYes

Keywords

  • Calcium oxide
  • Hydroxyl group stretching frequencies
  • MINDO/3 study
  • Water

ASJC Scopus subject areas

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

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