Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5

Keyphrases

• Ab Initio Density Functional Theory 100%
• Hydrogen Storage 100%
• Metal-decorated 100%
• MOF-5 100%
• Light Elements 100%
• Periodic Density Functional Theory 100%
• Metal Atoms 20%
• Ambient Temperature 10%
• Light Effect 10%
• Linker 10%
• Metal-organic Frameworks (MOFs) 10%
• Density Functional Theory 10%
• Solid State 10%
• Binding Energy 10%
• H2 Molecule 10%
• Hydrogen Adsorption 10%
• Interaction Energy 10%
• Hydrogen Binding Energy 10%
• Organic Linkers 10%
• PBE Functional 10%
• Orbital Approach 10%
• Host-guest Interaction 10%
• Frontier Molecular Orbitals 10%
• Primitive Unit Cell 10%
• Benzenedicarboxylate 10%
• Hydrogen Uptake 10%
• Charge-transfer Energies 10%
• Charge Interaction 10%
• Charge Density Plot 10%
• Difference Charge Density 10%
• Molecular Calculations 10%
• Periodic Density Functional Theory Calculations 10%
• GGA-PBE 10%
• Reversible Hydrogen Storage 10%
• Cc-pVTZ 10%

Chemistry

• Density Functional Theory 100%
• Metal-Organic Framework 100%
• Hydrogen 100%
• Metal Atom 20%
• Møller-Plesset Perturbation Theory 20%
• Binding Energy 20%
• Purity 10%
• Charge Density 10%
• Host-Guest Interaction 10%
• Frontier Orbital 10%

Material Science

• Density 100%
• Metal-Organic Framework 100%
• Light Metal 100%