ArticleChemistry of materials : a publication of the American Chemical Society2023
Toward a Consistent Prediction of Defect Chemistry in CeO
Article in Chemistry of materials : a publication of the American Chemical Society, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Theoretical Insights into Ferromagnetism in Sm-Doped CeOACS omega · 2026Article
- A Multilevel Modeling Strategy Using GULP-ORCA Integration for Crystalline Materials.The journal of physical chemistry. A · 2026Article
- Ambient-Pressure Near-Edge X‑ray Absorption Fine Structure Study of the Photothermal Water Splitting Process on the Cu:CeOACS applied nano materials · 2026Article
- An investigation of electrocatalytic activity of the FeCe nanoparticle encapsulated carbon nanotube towards oxygen reduction reaction.RSC advances · 2026Article
- Doping induced enhancement for acetone sensing in ceria.Scientific reports · 2026Article
- Linking Defect-Controlled Grain Growth and Band-Edge Optical Response in Chymosin-Assisted Pechini-Derived CeOMaterials (Basel, Switzerland) · 2025Article
- Surface-Driven Electron Localization and Defect Heterogeneity in Ceria.Journal of the American Chemical Society · 2025Article
- Probing Dopant Size Effects on Defect Clustering and Vacancy Ordering in Lanthanide-doped Ceria.Journal of the American Chemical Society · 2025Article
- Environment-Driven Variability in Absolute Band Edge Positions and Work Functions of Reduced Ceria.Journal of the American Chemical Society · 2024Article
- Chemical Potential Analysis as an Alternative to the van't Hoff Method: Hypothetical Limits of Solar Thermochemical Hydrogen.Journal of the American Chemical Society · 2024Article
- Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments.Journal of the American Chemical Society · 2023Article
- Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides.Angewandte Chemie (International ed. in English) · 2023Article
Corrections and comments
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Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Polarizable shell-model potentials are widely used for atomic-scale modeling of charged defects in solids using the Mott-Littleton approach and hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) embedded-cluster techniques. However, at the pure MM level of theory, the calculated defect energetics may not satisfy the requirement of quantitative predictions and are limited to only certain charged states. Here, we proposed a novel interatomic potential development scheme that unifies the predictions of all relevant charged defects in CeO
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Registered trials
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