First-principles-based kinetic Monte Carlo simulation of the selective hydrogenation of acetylene over Pd(111)

Keyphrases

• First-principles 100%
• Lateral Interactions 100%
• Pd(111) 100%
• Kinetic Monte Carlo 100%
• Principles-based 100%
• Selective Acetylene Hydrogenation 100%
• Acetylene Hydrogenation 75%
• Acetylene 50%
• Density Functional Theory 50%
• Adsorbate 50%
• Reaction Order 50%
• Activation Barrier 50%
• Kinetic Data 50%
• Reaction Mechanism 50%
• Apparent Activation Energy 50%
• Surface Coverage 50%
• Intrinsic Kinetics 50%
• Coadsorbate 50%
• Local Reaction Environment 50%
• Surface Chemistry 25%
• Reaction Kinetics 25%
• Environment Modeling 25%
• Well-defined 25%
• Energy Barrier 25%
• Hard Spheres 25%
• Local Environment 25%
• Density Functional Calculations 25%
• Coverage Rate 25%
• Adsorption Energy 25%
• Temperature Range 25%
• Reaction Conditions 25%
• Non-interacting 25%
• High Coverage 25%
• Monte Carlo Simulation Method 25%
• Bond Order 25%
• Surface Interaction 25%
• Adsorbate-adsorbate Interactions 25%
• Surfing 25%
• Intrinsic Rate of Increase 25%
• Pd(111) Surface 25%
• Horiuti-Polanyi 25%
• (111) Surface 25%
• Reaction Energy Barrier 25%
• Reaction Activation 25%
• Van Der Waals Force 25%
• Molecular Transformation 25%
• Conservation Model 25%
• Through-space Interactions 25%
• Variable Time Step 25%
• Force Field Model 25%
• Surface Kinetics 25%
• Surface Atomic Structure 25%
• Coarse-grained Model 25%
• Apparent Reaction Order 25%
• Intrinsic Density 25%
• Intrinsic Surface 25%
• Step Kinetics 25%
• Reaction Environment 25%
• Sequential Hydrogenations 25%
• Kinetic Database 25%

Material Science

• Hydrogenation 100%
• Surface (Surface Science) 100%
• Density 50%
• Adsorbate 50%
• Activation Energy 33%
• Surface Structure 16%
• Coarse Grained Model 16%

Chemical Engineering

• Hydrogenation 100%
• Selective Hydrogenation 100%
• Apparent Reaction Order 33%