Keyphrases
First-principles
100%
Ethylene
100%
Pd(111)
100%
Acetylene Hydrogenation
100%
Kinetic Monte Carlo
100%
Principles-based
100%
PdAg Alloy
100%
Vinyl
62%
PdAg
62%
Hydrogenation
50%
Ethylidene
50%
Ag-Pd
50%
Ethylidyne
37%
Ethylene Selectivity
37%
Selective Acetylene Hydrogenation
37%
Ethane
25%
Alloy Surface
25%
Acetylene
12%
Bimetallic
12%
Density Functional Theory
12%
Interaction Model
12%
First-order
12%
Activation Barrier
12%
Lateral Interactions
12%
Reaction Conditions
12%
C-C Bond
12%
Dehydrogenation
12%
Pd Surface
12%
Bond Order
12%
Desorption
12%
Subsequent Reactions
12%
Adsorption Sites
12%
Hydrogenated
12%
Pressure Rise
12%
Van Der Waals Interaction
12%
Bond Breaking
12%
Sequential Addition
12%
Alloying Effect
12%
Molecular Transformation
12%
Through-space
12%
Variable Time Step
12%
Intrinsic Kinetics
12%
Selective Hydrogenation
12%
Hydrogen Partial Pressure
12%
Hydrogenation-dehydrogenation
12%
Step Kinetics
12%
Coadsorbate
12%
Ag Surface
12%
Hydrogenation Selectivity
12%
Overall Rate
12%
Density Functional Theory (DFT) Calculations
12%
Kinetic Database
12%
Chemistry
First Principle
100%
Ethylene
100%
Monte Carlo Method
100%
Hydrogenation
100%
Hydrogen
45%
Dehydrogenation
18%
Alloying
18%
formation
18%
Density Functional Theory
9%
Van Der Waals Force
9%
Desorption
9%
Bond Order
9%
Partial Pressure
9%
Density Functional Theory
9%
Chemical Engineering
Hydrogenation
100%
Ethylene
100%
Selective Hydrogenation
36%
Dehydrogenation
18%
Desorption
9%
Material Science
Hydrogenation
100%
Surface (Surface Science)
72%
Density
18%
Dehydrogenation
18%
Alloying
18%
Desorption
9%