Elucidating cerium + H₂O reactivity through electronic structure: A combined PES and DFT study

Keyphrases

• Electronic Structure 100%
• Bond Formation 100%
• Cerium 100%
• Photoelectron Spectra 100%
• Photodetachment 100%
• DFT Study 100%
• Low Binding Energy 100%
• Reaction in Water 100%
• Simulation-based 50%
• Computational Results 50%
• Density Functional Calculations 50%
• Metastable Structure 50%
• Anions 50%
• Center Support 50%
• Cerium Oxide 50%
• Spin State 50%
• Structural Assignment 50%
• Highest Occupied Molecular Orbital 50%
• Sequential Reaction 50%
• Orbital Overlap 50%
• 4f Orbital 50%
• Atomic Orbitals 50%
• Molecular Orbital 50%
• OH Bond 50%
• Spectral Simulation 50%
• Cerium Hydroxide 50%
• Cerium Hydride 50%

Chemistry

• Density Functional Theory 100%
• Electronic State 100%
• Cerium 100%
• Photoelectron Spectrum 66%
• Binding Energy 66%
• formation 66%
• Highest Occupied Molecular Orbital 33%
• Spin State 33%
• Atomic Orbital 33%
• Spectral Simulation 33%
• Molecular Orbital 33%
• Density Functional Theory 33%

Material Science

• Cerium 100%
• Energy Levels 100%
• Cerium Oxide 50%
• Hydride 50%
• Density 50%