Periodic density functional theory study of the dissociative adsorption of molecular oxygen over La₂O₃

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%
• Feature Characteristics 50%

Chemistry

• Dioxygen 100%
• Density Functional Theory Study 100%
• Dissociative Adsorption 100%
• Peroxide 100%
• Transition State 33%
• Bond Length 33%
• C-H Bond Activation 33%
• Oxide 33%
• Surface Oxygen 33%
• Chlordiazepoxide 33%
• Density Functional Theory 33%
• Oxidative Coupling Of Methane 33%