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 language | English |
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Pages (from-to) | 63-67 |
Number of pages | 5 |
Journal | Journal of Molecular Catalysis A: Chemical |
Volume | 112 |
Issue number | 1 |
DOIs | |
Publication status | Published - 1996 Oct 10 |
Externally published | Yes |
Keywords
- Calcium oxide
- Hydroxyl group stretching frequencies
- MINDO/3 study
- Water
ASJC Scopus subject areas
- Catalysis
- Process Chemistry and Technology
- Physical and Theoretical Chemistry