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Structural analysis of CanOn-1S cluster of dolomite desulfurization
- Source :
- Metalurgija, Vol 57, Iss 1-2, Pp 31-34 (2018)
- Publication Year :
- 2018
- Publisher :
- Croatian Metallurgical Society, 2018.
-
Abstract
- Using first-principles calculation method and comparing the difference between the free energy, the binding energy and electronic energy, the paper obtained CanOn-1S clusters is possible by the presence of CaO to CaS desulfurization process. Compared with the (CaO) n clusters, CanOn-1S clusters is in the lower energy side and the reaction has a tendency to lower energy spontaneously. As an excessive state, CanOn-1S clusters forms before the nucleation CaS. According to analyze HOMO-LUMO energy difference, its chemical activity is higher than (CaO) n.
Details
- Language :
- English
- ISSN :
- 05435846 and 13342576
- Volume :
- 57
- Issue :
- 1-2
- Database :
- Directory of Open Access Journals
- Journal :
- Metalurgija
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.51da8624ad934246bbd549ee5c7db1c6
- Document Type :
- article