Catalyst Design for Selective Hydrogenation of Benzene to Cyclohexene through Density Functional Theory and Microkinetic Modeling

Engineering & Materials Science

• Density functional theory 100%
• Hydrogenation 84%
• Benzene 80%
• Catalysts 56%
• Binding energy 53%
• Catalyst selectivity 16%
• Uncertainty 13%
• Intermetallics 11%
• Metals 7%

Chemical Compounds

• Cyclohexene 69%
• Hydrogenation 49%
• Benzene 46%
• Density Functional Theory 41%
• Binding Energy 29%
• Intermetallic Compound 11%
• Statistical Ensemble 11%
• Catalyst 9%
• Energy 5%
• Metal 5%