The Influence of Impurity Monovalent Cations Adsorption on Reconstructed Chalcopyrite (001)-S Surface in Leaching Process
Hydrometallurgical processing of chalcopyrite is hindered predominantly due to the passivation layers formed on the chalcopyrite surface. However, the effects of impurity cations released from the gangue are not yet well understood. Density functional theory (DFT) calculations were carried out to in...
Main Authors: | , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
MDPI AG
2016-08-01
|
Series: | Minerals |
Subjects: | |
Online Access: | http://www.mdpi.com/2075-163X/6/3/89 |
id |
doaj-e2fc77bcab2b4b58a5c01a039fc4c61c |
---|---|
record_format |
Article |
spelling |
doaj-e2fc77bcab2b4b58a5c01a039fc4c61c2020-11-24T22:12:51ZengMDPI AGMinerals2075-163X2016-08-01638910.3390/min6030089min6030089The Influence of Impurity Monovalent Cations Adsorption on Reconstructed Chalcopyrite (001)-S Surface in Leaching ProcessZhenlun Wei0Yubiao Li1Qing Xiao2Shaoxian Song3School of Resources and Environmental Engineering, Wuhan University of Technology, Wuhan 430070, ChinaSchool of Resources and Environmental Engineering, Wuhan University of Technology, Wuhan 430070, ChinaSchool of Natural and Built Environments, University of South Australia, Mawson Lakes, SA 5095, AustraliaSchool of Resources and Environmental Engineering, Wuhan University of Technology, Wuhan 430070, ChinaHydrometallurgical processing of chalcopyrite is hindered predominantly due to the passivation layers formed on the chalcopyrite surface. However, the effects of impurity cations released from the gangue are not yet well understood. Density functional theory (DFT) calculations were carried out to investigate monovalent cations of Na+ and K+ on chalcopyrite (001)-S surface using Materials Studio. The results show that the 3d orbital of Fe and 3p orbital of S predominantly contribute to their activities during chalcopyrite oxidation and dissolution processes. In addition, SO42− is more likely to be adsorbed on one Fe site in the presence of Na+, while it is preferentially adsorbed on two Fe sites in the presence of K+. However, the adsorption of both Na2SO4 and K2SO4 on the chalcopyrite (001)-S surface contributes to the breakage of S–S bonds, indicating that the impurity cations of Na+ and K+ are beneficial to chalcopyrite leaching in a sulfuric environment. The adsorption energy and partial density of states (PDOS) analyses further indicate that the adsorption of Na2SO4 on chalcopyrite (001)-S surface is favored in both -BB (bidentate binuclear ) and -BM (bidentate mononuclear) modes, compared to the adsorption of K2SO4.http://www.mdpi.com/2075-163X/6/3/89chalcopyritesurfaceadsorptionDFT |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Zhenlun Wei Yubiao Li Qing Xiao Shaoxian Song |
spellingShingle |
Zhenlun Wei Yubiao Li Qing Xiao Shaoxian Song The Influence of Impurity Monovalent Cations Adsorption on Reconstructed Chalcopyrite (001)-S Surface in Leaching Process Minerals chalcopyrite surface adsorption DFT |
author_facet |
Zhenlun Wei Yubiao Li Qing Xiao Shaoxian Song |
author_sort |
Zhenlun Wei |
title |
The Influence of Impurity Monovalent Cations Adsorption on Reconstructed Chalcopyrite (001)-S Surface in Leaching Process |
title_short |
The Influence of Impurity Monovalent Cations Adsorption on Reconstructed Chalcopyrite (001)-S Surface in Leaching Process |
title_full |
The Influence of Impurity Monovalent Cations Adsorption on Reconstructed Chalcopyrite (001)-S Surface in Leaching Process |
title_fullStr |
The Influence of Impurity Monovalent Cations Adsorption on Reconstructed Chalcopyrite (001)-S Surface in Leaching Process |
title_full_unstemmed |
The Influence of Impurity Monovalent Cations Adsorption on Reconstructed Chalcopyrite (001)-S Surface in Leaching Process |
title_sort |
influence of impurity monovalent cations adsorption on reconstructed chalcopyrite (001)-s surface in leaching process |
publisher |
MDPI AG |
series |
Minerals |
issn |
2075-163X |
publishDate |
2016-08-01 |
description |
Hydrometallurgical processing of chalcopyrite is hindered predominantly due to the passivation layers formed on the chalcopyrite surface. However, the effects of impurity cations released from the gangue are not yet well understood. Density functional theory (DFT) calculations were carried out to investigate monovalent cations of Na+ and K+ on chalcopyrite (001)-S surface using Materials Studio. The results show that the 3d orbital of Fe and 3p orbital of S predominantly contribute to their activities during chalcopyrite oxidation and dissolution processes. In addition, SO42− is more likely to be adsorbed on one Fe site in the presence of Na+, while it is preferentially adsorbed on two Fe sites in the presence of K+. However, the adsorption of both Na2SO4 and K2SO4 on the chalcopyrite (001)-S surface contributes to the breakage of S–S bonds, indicating that the impurity cations of Na+ and K+ are beneficial to chalcopyrite leaching in a sulfuric environment. The adsorption energy and partial density of states (PDOS) analyses further indicate that the adsorption of Na2SO4 on chalcopyrite (001)-S surface is favored in both -BB (bidentate binuclear ) and -BM (bidentate mononuclear) modes, compared to the adsorption of K2SO4. |
topic |
chalcopyrite surface adsorption DFT |
url |
http://www.mdpi.com/2075-163X/6/3/89 |
work_keys_str_mv |
AT zhenlunwei theinfluenceofimpuritymonovalentcationsadsorptiononreconstructedchalcopyrite001ssurfaceinleachingprocess AT yubiaoli theinfluenceofimpuritymonovalentcationsadsorptiononreconstructedchalcopyrite001ssurfaceinleachingprocess AT qingxiao theinfluenceofimpuritymonovalentcationsadsorptiononreconstructedchalcopyrite001ssurfaceinleachingprocess AT shaoxiansong theinfluenceofimpuritymonovalentcationsadsorptiononreconstructedchalcopyrite001ssurfaceinleachingprocess AT zhenlunwei influenceofimpuritymonovalentcationsadsorptiononreconstructedchalcopyrite001ssurfaceinleachingprocess AT yubiaoli influenceofimpuritymonovalentcationsadsorptiononreconstructedchalcopyrite001ssurfaceinleachingprocess AT qingxiao influenceofimpuritymonovalentcationsadsorptiononreconstructedchalcopyrite001ssurfaceinleachingprocess AT shaoxiansong influenceofimpuritymonovalentcationsadsorptiononreconstructedchalcopyrite001ssurfaceinleachingprocess |
_version_ |
1725802140879814656 |