DFT Investigation of Alkoxide Formation from Olefms in H-ZSM-5

Engineering & Materials Science

• Density functional theory 100%
• Olefins 80%
• Protonation 35%
• Protons 34%
• Oxygen 30%
• Conformations 24%
• Propylene 22%
• Proton transfer 17%
• Chemisorption 14%
• Carbon 14%
• Activation energy 9%
• Adsorption 9%
• Ions 8%
• Aluminum 7%
• Geometry 5%

Physics & Astronomy

• alkoxides 90%
• alkenes 75%
• density functional theory 51%
• hexenes 40%
• protons 21%
• oxygen 20%
• carbon 11%
• chemisorption 9%
• energy of formation 8%
• adsorption 6%
• activation energy 6%
• aluminum 5%
• cavities 5%
• geometry 4%
• configurations 4%
• ions 3%
• energy 2%

Chemical Compounds

• Alkene 47%
• Density Functional Theory 41%
• Carbon Number 22%
• Proton 18%
• Dioxygen 18%
• Propene 15%
• Double Bond 14%
• Molecular Cluster 12%
• 1-Hexene 11%
• Reaction Path 10%
• Energy 9%
• Chemisorption 8%
• Proton Transfer 8%
• Transition State 7%
• Reaction Activation Energy 6%
• Adsorption 4%