Reaction path analysis for 1-butanol dehydration in H-ZSM-5 zeolite: Ab initio and microkinetic modeling

Physics & Astronomy

• dehydration 99%
• zeolites 91%
• ethers 39%
• butenes 34%
• partial pressure 34%
• selectivity 33%
• elimination 26%
• products 17%
• substitutes 14%
• decomposition 13%
• water pressure 12%
• alcohols 9%
• density functional theory 6%
• shift 5%
• water 5%
• temperature 2%
• energy 2%

Engineering & Materials Science

• Dehydration 100%
• Butenes 99%
• Zeolites 96%
• Partial pressure 27%
• Ethers 26%
• Substitution reactions 11%
• Energy barriers 8%
• Density functional theory 8%
• Decomposition 8%
• Alcohols 6%
• Water 6%
• Temperature 4%

Chemical Compounds

• Partial Pressure 76%
• Dehydration 68%
• Zeolite 61%
• Ether 54%
• Decomposition 25%
• Nucleophilic Substitution 20%
• Energy Barrier 19%
• Time 14%
• Substitution Reaction 12%
• Density Functional Theory 12%
• Alcohol 12%
• Surface 6%