Unveiling the catalytic potential of the Fe(iv)oxo species for the oxidation of hydrocarbons in the solid state

Keyphrases

• Metal-organic Frameworks (MOFs) 100%
• Unveiling 100%
• Solid State 100%
• Fe(IV) 100%
• Oxo Species 100%
• Catalytic Potential 100%
• Hydrocarbon Oxidation 100%
• Free Energy Barrier 100%
• Regeneration 50%
• Methane 50%
• Room Temperature 50%
• Computational Approach 50%
• Ab Initio Molecular Dynamics 50%
• Hydrogen Abstraction 50%
• Oxidation Mechanism 50%
• Computational Study 50%
• Spin-polarized 50%
• Methane Oxidation 50%
• Methanol 50%
• HSE06 50%
• State System 50%
• Saturated Hydrocarbons 50%
• Reactive Sites 50%
• Reaction Energetics 50%
• Dispersion Interaction 50%
• Rate-determining Step 50%
• Overall Reaction 50%
• Industrial Production 50%
• Catalytic Oxidation 50%
• Methanol Molecule 50%
• MOF-74 50%
• CH3 Radical 50%
• Entropic Contribution 50%
• Interaction Games 50%
• Entropic Effects 50%
• Enthalpy Effects 50%
• Ferryl 50%
• Van Der Waals Dispersion 50%
• Methane into Methanol 50%

Chemistry

• Methanol 100%
• Oxidation of Hydrocarbons 100%
• Methane 66%
• Energy Barrier 66%
• Gibbs Free Energy 66%
• Energetics 33%
• Rate-Determining Step 33%
• Ambient Reaction Temperature 33%
• Oxidation Reaction 33%
• Enthalpy 33%
• Metal-Organic Framework 33%
• Hydrogen 33%

Chemical Engineering

• Methanol 100%
• Gibbs Free Energy 66%
• Enthalpy 33%