Density functional theory characterization of the structures of H₃AsO₃ and H₃AsO₄ adsorption complexes on ferrihydrite

Keyphrases

• Density Functional Theory 100%
• Ferrihydrite 100%
• Adsorption Complex 100%
• Arsenic Species 50%
• Arsenic Acid 50%
• OH Stretching 25%
• Binuclear 25%
• Water Molecule 25%
• Bidentate 25%
• Monodentate 25%
• Ferric Hydroxide 25%
• Adsorbate 25%
• High pH 25%
• Vibrational Frequencies 25%
• Relative Energy 25%
• Arsenite (AsIII) 25%
• Aqueous System 25%
• (110) Surface 25%
• Stretching Mode 25%
• Mononuclear Complexes 25%
• Adsorption Process 25%
• Surface Complexes 25%
• Arsenate 25%
• Frequency Assignment 25%
• Periodic Density Functional Theory Calculations 25%
• Relative Geometry 25%
• Solvation Effect 25%
• Inner-sphere Complexation 25%
• Arsenic Mobility 25%
• Relative Properties 25%

Chemistry

• Density Functional Theory 100%
• Arsenic Acid 100%
• Arsenous Acid 100%
• Solvation 50%
• Complexation 50%
• Vibrational Frequency 50%
• Bioavailability 50%
• Adsorption 50%