Select an element from the periodic table, enter a Bader charge, and get the estimated oxidation state.
Note: Oxidation states are estimated from Bader charge analysis using linear regression models trained on PBE+U calculations from the AFLOW database [1,2]. Results may vary with different DFT functionals (2–9% typical deviation). This method is validated for binary oxides only and may fail for strongly correlated systems (e.g., Fe oxides) [3].
References:
[1] Curtarolo, S. et al. AFLOW: An automatic framework for high-throughput materials discovery.
Comput. Mater. Sci. 58, 218–226 (2012).
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[2] Curtarolo, S. et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations.
Comput. Mater. Sci. 58, 227–235 (2012).
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[3] Posysaev, S. et al. Oxidation states of binary oxides from data analytics of the electronic structure.
Comput. Mater. Sci. 161, 403–414 (2019).
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[4] Kwon, Y.; Kim, T. Y.; Kwon, G.; Yi, J.; Lee, H. Selective Activation of Methane on Single-Atom Catalyst of Rhodium Dispersed on Zirconia for Direct Conversion.
J. Am. Chem. Soc. 139 (48), 17694–17699 (2017).
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[5] Kim, G.; Choung, S.; Hwang, J.; Choi, Y.; Kim, S.; Shin, D.; Han, J. W.; Lee, H. Highly Durable Rh Single Atom Catalyst Modulated by Surface Defects on Fe-Ce Oxide Solid Solution.
Angew. Chem. 137 (10), e202421218 (2025).
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