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A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS2)

Hossein Nourmohamadi, Mehdi D. Esrafili, Valeh Aghazadeh

2021Journal of Molecular Graphics and Modelling15 citationsDOI

Topics & Concepts

PyriteDensity functional theoryIonElectrochemistryChemistryDopingInorganic chemistryElectronic structureAtom (system on chip)Gibbs free energyArsenicAdsorptionMaterials scienceChemical physicsComputational chemistryPhysical chemistryMineralogyElectrodeThermodynamicsOrganic chemistryOptoelectronicsComputer sciencePhysicsEmbedded systemMetal Extraction and BioleachingMinerals Flotation and Separation TechniquesMine drainage and remediation techniques
A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS2) | Litcius