Structures and Properties of As(OH)₃ Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study

Keyphrases

• Density Functional Theory 100%
• Mackinawite 100%
• Adsorption Complex 100%
• Fe(II) Complex 66%
• Surface Analysis 33%
• Adsorption 33%
• Density Functional Calculations 33%
• Interactions with Water 33%
• Water Molecule 33%
• Adsorption Energy 33%
• Density of States 33%
• Bidentate 33%
• Monodentate 33%
• Surface Complexation 33%
• Chemisorption 33%
• Adsorption Mechanism 33%
• Hydrogen Bonding Interaction 33%
• Electron Density 33%
• Vibrational Frequencies 33%
• Aqueous System 33%
• Stable Configuration 33%
• Lowest-energy Structure 33%
• Isosurface 33%
• Surface Atom 33%
• Strong Hybridization 33%
• Strong Adsorption 33%
• Low Coordination 33%
• Reactive Minerals 33%
• Mineral-water Interface 33%
• Arsenic Species 33%
• Frequency Assignment 33%
• Adsorbed Water Molecule 33%
• Electron Density Difference 33%
• Outer-sphere Complexes 33%
• Projected Density of States 33%

Chemistry

• Density Functional Theory 100%
• Iron Complex 100%
• Hydrogen 50%
• Surface Analysis 50%
• Density of State 50%
• Adsorption Energy 50%
• Chemisorption 50%
• Electron Density 50%
• Vibrational Frequency 50%
• Bioavailability 50%
• Surface Complexation 50%
• Arsenous Acid 50%

Material Science

• Density 100%
• Iron Complex 50%
• Arsenic 25%
• Surface Analysis 25%
• Carrier Concentration 25%
• Chemisorption 25%
• Surface Complexation 25%