The effects of vacancies and surface hydroxyls on the interactions of hydrogen with rare earth oxides – DFT calculations on gadolinium oxide

Engineering & Materials Science

• Catalysis 15%
• Chemisorption 52%
• Defects 15%
• Discrete Fourier transforms 75%
• Gadolinium 100%
• Hydrides 43%
• Hydrogen 55%
• Hydrogenation 14%
• Metals 29%
• Oxidation 10%
• Oxides 59%
• Oxygen vacancies 17%
• Rare earths 85%
• Vacancies 93%

Chemical Compounds

• Catalysis 7%
• Chemisorption 20%
• Density Functional Theory 43%
• Dioxygen 5%
• Dissociation 24%
• Dissociative Chemisorption 16%
• Hydride 19%
• Hydrogen 35%
• Hydrogenation 8%
• Hydroxyl 58%
• Lanthanoid Atom 52%
• Metal 15%
• Metal Hydride 13%
• Oxidation Reaction 5%
• Oxide 37%
• Reaction Yield 4%
• Surface 22%