Adsorption of water, sulfates and chloride on arsenopyrite surface

Juliana C.M. Silva; Egon C. dos Santos; Aline de Oliveira; Thomas Heine; Heitor A. De Abreu; Hélio A. Duarte

doi:10.1016/j.apsusc.2017.10.161

Adsorption of water, sulfates and chloride on arsenopyrite surface

Juliana C.M. Silva, Egon C. dos Santos, Aline de Oliveira, Thomas Heine, Heitor A. De Abreu, Hélio A. Duarte

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

Arsenopyrite is one of the sulfide minerals responsible for acid rock drainage (ARD) and is one of the most hazardous in regions affected by mining activities. This phenomenon involves complex reaction mechanism. Although it is intensely investigated, there is a lack of consensus concerning the reaction mechanisms and more information is still necessary. In this work, the adsorption of water, hydrochloric acid, and sulfuric acid on arsenopyrite (001) surface was investigated by means of Density Functional calculations and the results compared to other sulfides aiming to understand the mineral/water interface. The interaction of the chemical species with the (001) FeAsS surface is the first step to understand the intricate oxidation mechanism of arsenopyrite. Molecular water adsorption on (001) FeAsS is more favored than the adsorption of sulfate favoring the dissolution of sulfates and enhancing its oxidation. The estimated adsorption energies of water, sulfates and chloride on other sulfide minerals are compared with the estimated values for arsenopyrite and the chemical reactivity differences discussed in detail.

Original language	English
Pages (from-to)	389-399
Number of pages	11
Journal	Applied Surface Science
Volume	434
DOIs	https://doi.org/10.1016/j.apsusc.2017.10.161
Publication status	Published - 2018 Mar 15

Bibliographical note

Funding Information:
The support of the Brazilian agencies Conselho Nacional para o Desenvolvimento Científico e Tecnológico (CNPq), Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG), and Coordenação de Aperfeiçoamento de Pessoal de Ensino Superior ( CAPES ) are gratefully acknowledged. In addition, we are grateful to the National Institute of Science and Technology for Mineral Resources, Water and Biodiversity – INCT-ACQUA ( http://www.acqua-inct.org ), and the European Commission FP7-PEOPLE-2011-IRSES TEMM1P, GA 295172.

Publisher Copyright:
© 2017 Elsevier B.V.

All Science Journal Classification (ASJC) codes

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

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title = "Adsorption of water, sulfates and chloride on arsenopyrite surface",

abstract = "Arsenopyrite is one of the sulfide minerals responsible for acid rock drainage (ARD) and is one of the most hazardous in regions affected by mining activities. This phenomenon involves complex reaction mechanism. Although it is intensely investigated, there is a lack of consensus concerning the reaction mechanisms and more information is still necessary. In this work, the adsorption of water, hydrochloric acid, and sulfuric acid on arsenopyrite (001) surface was investigated by means of Density Functional calculations and the results compared to other sulfides aiming to understand the mineral/water interface. The interaction of the chemical species with the (001) FeAsS surface is the first step to understand the intricate oxidation mechanism of arsenopyrite. Molecular water adsorption on (001) FeAsS is more favored than the adsorption of sulfate favoring the dissolution of sulfates and enhancing its oxidation. The estimated adsorption energies of water, sulfates and chloride on other sulfide minerals are compared with the estimated values for arsenopyrite and the chemical reactivity differences discussed in detail.",

author = "Silva, {Juliana C.M.} and {dos Santos}, {Egon C.} and {de Oliveira}, Aline and Thomas Heine and {De Abreu}, {Heitor A.} and Duarte, {H{\'e}lio A.}",

note = "Funding Information: The support of the Brazilian agencies Conselho Nacional para o Desenvolvimento Cient{\'i}fico e Tecnol{\'o}gico (CNPq), Funda{\c c}{\~a}o de Amparo {\`a} Pesquisa do Estado de Minas Gerais (FAPEMIG), and Coordena{\c c}{\~a}o de Aperfei{\c c}oamento de Pessoal de Ensino Superior ( CAPES ) are gratefully acknowledged. In addition, we are grateful to the National Institute of Science and Technology for Mineral Resources, Water and Biodiversity – INCT-ACQUA ( http://www.acqua-inct.org ), and the European Commission FP7-PEOPLE-2011-IRSES TEMM1P, GA 295172. Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

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AU - Silva, Juliana C.M.

AU - dos Santos, Egon C.

AU - de Oliveira, Aline

AU - Heine, Thomas

AU - De Abreu, Heitor A.

AU - Duarte, Hélio A.

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PY - 2018/3/15

Y1 - 2018/3/15

N2 - Arsenopyrite is one of the sulfide minerals responsible for acid rock drainage (ARD) and is one of the most hazardous in regions affected by mining activities. This phenomenon involves complex reaction mechanism. Although it is intensely investigated, there is a lack of consensus concerning the reaction mechanisms and more information is still necessary. In this work, the adsorption of water, hydrochloric acid, and sulfuric acid on arsenopyrite (001) surface was investigated by means of Density Functional calculations and the results compared to other sulfides aiming to understand the mineral/water interface. The interaction of the chemical species with the (001) FeAsS surface is the first step to understand the intricate oxidation mechanism of arsenopyrite. Molecular water adsorption on (001) FeAsS is more favored than the adsorption of sulfate favoring the dissolution of sulfates and enhancing its oxidation. The estimated adsorption energies of water, sulfates and chloride on other sulfide minerals are compared with the estimated values for arsenopyrite and the chemical reactivity differences discussed in detail.

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Adsorption of water, sulfates and chloride on arsenopyrite surface

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

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