Stability of Adsorbed Water on TiO2-TiN Interfaces. A First-Principles and Ab lnitio Thermodynamics Investigation

Keyphrases

• Rutile 100%
• First-principles 100%
• Titanium Nitride 100%
• Thermodynamic Investigation 100%
• Adsorbed Water 100%
• DFT + U 66%
• High Coverage 66%
• Wettability 33%
• Surface Free Energy 33%
• Surrounding Environment 33%
• Metal Oxide 33%
• High Concentration 33%
• Low Pressure 33%
• Ambient Conditions 33%
• Reducing Conditions 33%
• Coating Materials 33%
• Density Functional Theory 33%
• Oxide Layer 33%
• Ab Initio Thermodynamics 33%
• Molecular Adsorption 33%
• Ti3+ 33%
• Adsorption Energy 33%
• Atomic Relaxation 33%
• TiOx 33%
• Interfacial System 33%
• Hubbard U Correction 33%
• Free Energy Calculations 33%
• Oxygen Vacancies-rich 33%

Material Science

• Water 100%
• Titanium 100%
• Titanium Dioxide 100%
• Nitride Compound 100%
• Surface 80%
• Materials 20%
• Density 20%
• Oxide Compound 20%
• Coating 20%
• Adsorption 20%
• Metal Oxide 20%
• Wettability 20%
• Oxygen Vacancy 20%
• Molecular Adsorption 20%