Ab initio reaction path analysis of benzene hydrogenation to cyclohexane on Pt(111)

Keyphrases

• Reaction Pathway 100%
• Hydrogenation 100%
• Pt(111) 100%
• High Barrier 100%
• Cyclohexane 100%
• Reaction Path Analysis 100%
• Benzene Hydrogenation 100%
• Methylene Group 66%
• Ortho 33%
• First-principles 33%
• Benzene 33%
• Reaction Intermediates 33%
• Activation Energy 33%
• Cyclohexene 33%
• Meta-position 33%
• Rate-determining Step 33%
• Adatoms 33%
• Low Barrier 33%
• Horiuti-Polanyi 33%
• Cyclohexadienes 33%
• Principles-based 33%
• Density Functional Theory (DFT) Calculations 33%

Chemistry

• Reaction Path 100%
• Hydrogenation 100%
• Cyclohexane 100%
• Benzene 100%
• First Principle 33%
• Methylene Group 33%
• Reaction Activation Energy 16%
• Cyclohexadiene 16%
• Cyclohexene 16%
• Rate-Determining Step 16%
• Reaction Intermediate 16%
• Density Functional Theory 16%
• Adatoms 16%

Chemical Engineering

• Hydrogenation 100%
• Cyclohexane 100%