Ethylene hydrogenation over bimetallic Pd/Au(111) surfaces: Application of quantum chemical results and dynamic Monte Carlo simulation

Engineering & Materials Science

• Hydrogenation 100%
• Ethylene 82%
• Adsorbates 59%
• Surface structure 47%
• Binding energy 42%
• Density functional theory 39%
• Alloying 30%
• Conservation 25%
• Metals 25%
• Chemical activation 23%
• Hydrogen 21%
• Surface reactions 18%
• Ethane 16%
• Interfacial energy 16%
• Reaction kinetics 14%
• Activation energy 13%
• Adsorption 12%
• Carbon 10%

Chemical Compounds

• Monte Carlo Method 84%
• Hydrogenation 58%
• Simulation 33%
• Bond Order 30%
• Turnover Frequency 29%
• Surface Composition 28%
• Alloying 27%
• Surface 25%
• Application 24%
• Binding Energy 23%
• Surface Reaction Kinetics 21%
• Through-Space Interaction 19%
• Force 17%
• Density Functional Theory 16%
• Ethane 12%
• Intermolecular Force 11%
• Reaction Activation Energy 9%
• Strength 8%
• Hydrogen 6%
• Adsorption 6%
• Energy 6%
• Time 4%

Physics & Astronomy

• hydrogenation 87%
• ethylene 77%
• simulation 30%
• interactions 26%
• surface reactions 23%
• field theory (physics) 23%
• conservation 21%
• kinetics 20%
• alloying 19%
• binding energy 19%
• activation 18%
• density functional theory 17%
• metals 17%
• hydrogen 13%
• ethane 13%
• reaction kinetics 10%
• adsorption 8%
• activation energy 8%
• carbon 7%
• products 7%
• estimates 6%
• energy 3%