Keyphrases
Density Functional Theory
100%
Molecular Oxygen
100%
Periodic Density Functional Theory
100%
Dissociative Adsorption
100%
O2 Dissociation
100%
La2O3
100%
Peroxide Species
100%
Spin-polarized
50%
Energy Pathways
50%
Low Energy
50%
Reaction Pathway
50%
Peroxide
50%
Transition State
50%
Reaction Energy
50%
Activation Barrier
50%
Structural Features
50%
Bond Length
50%
Oxide Surfaces
50%
C-H Bond Activation
50%
Overall Reaction
50%
Periodic Density Functional Theory Calculations
50%
Oxidative Coupling of Methane
50%
Surface Oxygen Species
50%
Bend Orientation
50%
Chemistry
Dioxygen
100%
Density Functional Theory Study
100%
Dissociative Adsorption
100%
Methane
50%
Transition State
50%
Bond Length
50%
C-H Bond Activation
50%
Surface Oxygen
50%
Density Functional Theory
50%
Chlordiazepoxide
50%