Ab initio study of the chemical states of water on Cr₂O₃(0 0 0 1): From the isolated molecule to saturation coverage

Keyphrases

• Chemical State 100%
• Chromium Oxide 100%
• Ab Initio Study 100%
• Water State 100%
• Isolated Molecules 100%
• Surface Termination 66%
• Cr(OH)3 66%
• Molecular Dynamics 33%
• Two-state 33%
• Thermodynamic Approach 33%
• Room Temperature 33%
• Adsorption 33%
• Adsorption Energy 33%
• Low Coverage 33%
• Hydroxylation 33%
• Enhanced Stability 33%
• Activation Energy Barrier 33%
• Valence Band 33%
• OH Groups 33%
• Coordination number 33%
• T2g Orbital 33%
• O Atom 33%
• Coordination Sphere 33%
• Surface Oxygen 33%
• Proton Exchange 33%
• Water Pressure 33%
• Water Adsorption 33%
• Molecular State 33%
• Adsorbed Phase 33%
• Dry Surface 33%
• Dissociative State 33%
• H-bond Network 33%
• Acid-base Character 33%
• Ab Inito 33%
• Periodic DFT 33%
• Water Network 33%
• Water Coverage 33%
• Atomistic Thermodynamics 33%
• Cr Atom 33%

Chemistry

• Molecular Dynamics 100%
• Density Functional Theory 100%
• Energy Barrier 100%
• Reaction Activation Energy 100%
• Ambient Reaction Temperature 100%
• Valence Band 100%
• Isolated Molecule 100%
• Hydroxylation 100%
• Coordination Number 100%
• Coordination Sphere 100%
• Surface Oxygen 100%
• Base 100%

Material Science

• Activation Energy 100%
• Chemical State 100%