Density-Based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-Anchored Framework: A Perspective
Abstract
:1. Introduction
2. Oxidation and Charge Self-Regulation
2.1. Formal Oxidation State Ansatz
2.2. Relation to Projection Approaches
2.3. Charge Self-Regulation
3. Density-Based Descriptors as Observables-Based Framework
3.1. Charge Distribution in Titanium Dioxide and Its Changes upon Reduction
3.2. Role of Ligands in the Stabilization of Metal Ions
3.3. Impurity Charge Stabilization
3.4. Oxygen Redox and PDOS
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Koch, D.; Chaker, M.; Ihara, M.; Manzhos, S. Density-Based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-Anchored Framework: A Perspective. Molecules 2021, 26, 5541. https://doi.org/10.3390/molecules26185541
Koch D, Chaker M, Ihara M, Manzhos S. Density-Based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-Anchored Framework: A Perspective. Molecules. 2021; 26(18):5541. https://doi.org/10.3390/molecules26185541
Chicago/Turabian StyleKoch, Daniel, Mohamed Chaker, Manabu Ihara, and Sergei Manzhos. 2021. "Density-Based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-Anchored Framework: A Perspective" Molecules 26, no. 18: 5541. https://doi.org/10.3390/molecules26185541