Understanding the Effect of Single Atom Cationic Defect Sites in an Al₂O₃ (012) Surface on Altering Selenate and Sulfate Adsorption: An Ab Initio Study

Engineering & Materials Science

• Sulfates 82%
• Atoms 76%
• Adsorption 71%
• Aluminum oxide 70%
• Positive ions 64%
• Defects 50%
• Density functional theory 21%
• Water 19%
• Tuning 11%
• Adsorbates 11%
• Transition metals 10%
• Alkali metals 10%
• Remediation 9%

Chemical Compounds

• Selenate 100%
• Sulfate 55%
• Adsorption Energy 50%
• Adsorption 36%
• Cation 28%
• Surface 23%
• Selenites 15%
• Density Functional Theory 15%
• Alkali Metal Cation 15%
• Remediation 12%
• Acidic Condition 11%
• Transition Element 8%
• Metal Ion 7%
• pH Value 5%

Physics & Astronomy

• sulfates 79%
• adsorption 56%
• cations 43%
• defects 40%
• atoms 37%
• water 20%
• network control 11%
• density functional theory 11%
• tuning 11%
• sinks 7%
• alkali metals 7%
• selectivity 6%
• energy 6%
• transition metals 6%
• flux density 5%
• performance 3%
• interactions 2%