Metalurgija, Vol. 57 No. 1-2, 2018.
Izvorni znanstveni članak
Structural analysis of CanOn-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
Sažetak
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.
Ključne riječi
dolomite; structure analyses; desulfurization; chemical activity; free energy
Hrčak ID:
189357
URI
Datum izdavanja:
1.1.2018.
Posjeta: 1.071 *