Mechanistic insights into the formation of butene isomers from 1-butanol in H-ZSM-5: DFT based microkinetic modelling

Keyphrases

• Mechanistic Insight 100%
• ZSM-5 100%
• 1-Butanol 100%
• Microkinetic Modeling 100%
• Dimethyl Ether 66%
• Dehydration 50%
• Trans-2-butene 50%
• Stepwise Mechanism 33%
• Butanol 33%
• 1-butene 33%
• Isobutene 33%
• 2-Butene 33%
• Double-bond Isomerization 33%
• Low Temperature 16%
• Temperature Range 16%
• High Temperature 16%
• Methyl 16%
• Transition State 16%
• Zeolite 16%
• Concerted Mechanism 16%
• Protonation 16%
• Brønsted Acid 16%
• Acid Sites 16%
• Activation Barrier 16%
• Double Bond 16%
• Renewable Energy 16%
• Propene 16%
• Low Reaction Temperature 16%
• Butene 16%
• Isomerization Mechanism 16%
• Consecutive Reaction 16%
• Direct Formation 16%
• Cis-trans Isomerization 16%
• Value-added Chemicals 16%
• Catalytic Conversion 16%
• Competing Pathway 16%
• Catalytic Dehydration 16%

Chemistry

• Density Functional Theory 100%
• Butene 100%
• formation 100%
• microkinetic modeling 100%
• Isomerization 20%
• Double Bond 15%
• Transition State 5%
• Propene 5%
• Renewable Energy Source 5%
• protonation 5%

Chemical Engineering

• Butene 100%
• Propylene 5%