Comparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal-organic frameworks

Keyphrases

• Redox 100%
• Generalized Gradient Approximation 100%
• Approximation Functional 100%
• Metal-organic Frameworks (MOFs) 100%
• Open Metal Sites 100%
• Small Molecules 18%
• Adsorbate 18%
• Transition Metal Oxides 18%
• Binding Affinity 18%
• Density Functional Approximations 18%
• Density Functional Theory 9%
• Redox-active 9%
• Charge Transfer 9%
• Redox Activity 9%
• Bond Distance 9%
• Binding Site 9%
• Large Degree 9%
• Binding Energy 9%
• Structure-property Relationships 9%
• Degree of Charge Transfer 9%
• Quantum Chemistry 9%
• Metal Sites 9%
• Binding Behavior 9%
• Exchange-correlation Functionals 9%
• Approximation Approach 9%
• Screening Method 9%
• Physisorption 9%
• Selective Adsorption 9%
• U-value 9%
• Hubbard U Correction 9%
• Strong Chemisorption 9%
• Self-interaction Error 9%
• Qualitative Trend 9%
• Redox Mechanism 9%
• Chemical Screening 9%
• Distance Degree 9%
• Strong Sensitivity 9%
• Agreement with Experiments 9%
• Strong Binding 9%
• Behavior Shift 9%
• Qualitative Structure 9%
• Enhanced Binding Affinity 9%
• Metal Adsorbates 9%

Material Science

• Metal-Organic Framework 100%
• Density 75%
• Adsorbate 75%
• Transition Metal Oxide 50%
• Chemisorption 25%
• Structure-Property Relationship 25%

Chemistry

• Generalized Gradient Approximation 100%
• Metal Organic Framework 100%
• Kd 27%
• Transition Metal Oxide 18%
• Chemisorption 9%
• Binding Energy 9%
• Binding Site 9%
• Physisorption 9%
• Density Functional Theory 9%