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QUANTUM CHEMICAL STUDY ON THERMAL DECOMPOSITION MECHANISM OF CALCIUM CARBONATE.
- Source :
-
Journal of Theoretical & Computational Chemistry . Sep2013, Vol. 12 Issue 6, p1350049-1-1350049-11. 11p. - Publication Year :
- 2013
-
Abstract
- A detailed quantum chemical calculation is performed at the MP2(full)/6-311G* level to explore the mechanism of calcium carbonate thermal decomposition. Four microscopic pathways are identified. The rate constants of rate-determining steps in four pathways are calculated over a temperature range 298–1200 K. The calculating results show that only path A (R(CaCO3) → IM1 → P(CaO + CO2)) and path B (R(CaCO3) → IMB1 → IMB2 → P(CaO + CO2) have contributions to the CaCO3 thermal decomposition, and path A may be more favorable than path B. The present theoretical studies may provide useful information in understanding reaction mechanism of metal carbonates at the molecular level. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 02196336
- Volume :
- 12
- Issue :
- 6
- Database :
- Academic Search Index
- Journal :
- Journal of Theoretical & Computational Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 90429737
- Full Text :
- https://doi.org/10.1142/S0219633613500491