Structural analysis of Ca<sub>n</sub>O<sub>n-1</sub>S cluster of dolomite desulfurization

Structural analysis of Ca<sub>n</sub>O<sub>n-1</sub>S cluster of dolomite desulfurization

Using first-principles calculation method and comparing the difference between the free energy, the binding energy and electronic energy, the paper obtained Ca<sub>n</sub>O<sub>n-1</sub>S clusters is possible by the presence of CaO to CaS desulfurization process. Compared wit...

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Bibliographic Details
Main Authors: W. Z. Lv, K. Liu, R. W. Zhang, L. Cheng
Format: Article
Language:English
Published: Croatian Metallurgical Society 2018-01-01
Series:Metalurgija
Subjects:
dolomite
structure analyses
desulfurization
chemical activity
free energy
Online Access:http://hrcak.srce.hr/file/278960
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spelling doaj-51da8624ad934246bbd549ee5c7db1c62020-11-24T21:05:40ZengCroatian Metallurgical SocietyMetalurgija0543-58461334-25762018-01-01571-23134Structural analysis of Ca<sub>n</sub>O<sub>n-1</sub>S cluster of dolomite desulfurizationW. Z. Lv0K. Liu1R. W. Zhang2L. Cheng3School of Materials and Metallurgy, University of science and technology Liaoning, AnShan, ChinaSchool of Materials and Metallurgy, University of science and technology Liaoning, AnShan, ChinaSchool of Materials and Metallurgy, University of science and technology Liaoning, AnShan, ChinaSchool of Materials and Metallurgy, University of science and technology Liaoning, AnShan, ChinaUsing first-principles calculation method and comparing the difference between the free energy, the binding energy and electronic energy, the paper obtained Ca<sub>n</sub>O<sub>n-1</sub>S clusters is possible by the presence of CaO to CaS desulfurization process. Compared with the (CaO) <sub>n</sub> clusters, Ca<sub>n</sub>O<sub>n-1</sub>S clusters is in the lower energy side and the reaction has a tendency to lower energy spontaneously. As an excessive state, Ca<sub>n</sub>O<sub>n-1</sub>S clusters forms before the nucleation CaS. According to analyze HOMO-LUMO energy difference, its chemical activity is higher than (CaO) <sub>n</sub>.http://hrcak.srce.hr/file/278960dolomitestructure analysesdesulfurizationchemical activityfree energy
collection DOAJ
language English
format Article
sources DOAJ
author W. Z. Lv
K. Liu
R. W. Zhang
L. Cheng
spellingShingle W. Z. Lv
K. Liu
R. W. Zhang
L. Cheng
Structural analysis of Ca<sub>n</sub>O<sub>n-1</sub>S cluster of dolomite desulfurization
Metalurgija
dolomite
structure analyses
desulfurization
chemical activity
free energy
author_facet W. Z. Lv
K. Liu
R. W. Zhang
L. Cheng
author_sort W. Z. Lv
title Structural analysis of Ca<sub>n</sub>O<sub>n-1</sub>S cluster of dolomite desulfurization
title_short Structural analysis of Ca<sub>n</sub>O<sub>n-1</sub>S cluster of dolomite desulfurization
title_full Structural analysis of Ca<sub>n</sub>O<sub>n-1</sub>S cluster of dolomite desulfurization
title_fullStr Structural analysis of Ca<sub>n</sub>O<sub>n-1</sub>S cluster of dolomite desulfurization
title_full_unstemmed Structural analysis of Ca<sub>n</sub>O<sub>n-1</sub>S cluster of dolomite desulfurization
title_sort structural analysis of ca<sub>n</sub>o<sub>n-1</sub>s cluster of dolomite desulfurization
publisher Croatian Metallurgical Society
series Metalurgija
issn 0543-5846
1334-2576
publishDate 2018-01-01
description Using first-principles calculation method and comparing the difference between the free energy, the binding energy and electronic energy, the paper obtained Ca<sub>n</sub>O<sub>n-1</sub>S clusters is possible by the presence of CaO to CaS desulfurization process. Compared with the (CaO) <sub>n</sub> clusters, Ca<sub>n</sub>O<sub>n-1</sub>S clusters is in the lower energy side and the reaction has a tendency to lower energy spontaneously. As an excessive state, Ca<sub>n</sub>O<sub>n-1</sub>S clusters forms before the nucleation CaS. According to analyze HOMO-LUMO energy difference, its chemical activity is higher than (CaO) <sub>n</sub>.
topic dolomite
structure analyses
desulfurization
chemical activity
free energy
url http://hrcak.srce.hr/file/278960
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