| 1 |
The influence of Ag+ cation on elemental sulfur passive layer and adsorption behavior of chalcopyrite toward Fe3+ and Fe2+ ions: Insights from DFT calculations and molecular dynamics simulations
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PHYSICA B-CONDENSED MATTER
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| 2 |
A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS2)
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 3 |
DFT study and electrochemical investigation of Fe3+ion interaction on chalcopyrite (0 0 1)-S and M (M = Cu, Fe) surfaces: A thermodynamic insights
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Materials Science and Engineering B-Advanced Functional Solid-State Materials
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| 4 |
DFT study of ferric ion interaction with passive layer on chalcopyrite surface: Elemental sulfur, defective sulfur and replacement of M2+(M=Cu and Fe) ions
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Computational Condensed Matter
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| 5 |
Interaction of ferric ion with (001)-S and (001)-M surfaces of chalcopyrite (M=Fe and Cu): electrochemical insights from DFT calculations
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APPLIED SURFACE SCIENCE
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