Original scientific paper

Structural analysis of Ca_nO_n-1S cluster of dolomite desulfurization

W. Z. Lv ; School of Materials and Metallurgy, University of science and technology Liaoning, AnShan, China
K. Liu ; School of Materials and Metallurgy, University of science and technology Liaoning, AnShan, China
R. W. Zhang ; School of Materials and Metallurgy, University of science and technology Liaoning, AnShan, China
L. Cheng ; School of Materials and Metallurgy, University of science and technology Liaoning, AnShan, China

Abstract

Using first-principles calculation method and comparing the difference between the free energy, the binding energy and electronic energy, the paper obtained Ca_nO_n-1S clusters is possible by the presence of CaO to CaS desulfurization process. Compared with the (CaO) _n clusters, Ca_nO_n-1S clusters is in the lower energy side and the reaction has a tendency to lower energy spontaneously. As an excessive state, Ca_nO_n-1S clusters forms before the nucleation CaS. According to analyze HOMO-LUMO energy difference, its chemical activity is higher than (CaO) _n.

Keywords

dolomite; structure analyses; desulfurization; chemical activity; free energy

Hrčak ID:

189357

URI

https://hrcak.srce.hr/189357

Publication date:

1.1.2018.

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