The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Electrochemical Stability of Metastable Materials
Abstract
We present a first-principles-based formalism to provide a quantitative measure of the thermodynamic instability and propensity for electrochemical stabilization, passivation, or corrosion of metastable materials in aqueous media. We demonstrate that this formalism can assess the relative Gibbs free energy of candidate materials in aqueous media as well as their decomposition products, combining solid and aqueous phases, as a function of pH and potential. On the basis of benchmarking against 20 stable as well as metastable materials reported in the literature and also our experimental characterization of metastable triclinic-FeVO 4, we present quantitative estimates for the relative Gibbs free energy and corresponding aqueous regimes where these materials are most likely to be stable, form inert passivating films, or steadily corrode to aqueous species. Furthermore, we show that the structure and composition of the passivating films formed on triclinic-FeVO 4 are also in excellent agreement with the Point Defect Model, as proposed by the corrosion community. An open-source web application based on the formalism is made available at https://materialsproject.org .
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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., et al. (2013) · APL Materials · doi:10.1063/1.4812323 · Cited by 13,094
Self-citationPython Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Ong, S. P., Richards, W. D., Jain, A., Hautier, G., Kocher, M., Cholia, S., Gunter, D., Chevrier, V. L., Persson, K. A., & Ceder, G. (2013) · Computational Materials Science · doi:10.1016/j.commatsci.2012.10.028 · Cited by 4,534
Self-citationBelsky, A., Hellenbrandt, M., Karen, V. L., & Luksch, P. (2002) · Acta Crystallographica Section B Structural Science · doi:10.1107/s0108768102006948 · Cited by 1,379
Curtarolo, S., Setyawan, W., Wang, S., Xue, J., Yang, K., Taylor, R. H., Nelson, L. J., Hart, G. L. W., Sanvito, S., Buongiorno-Nardelli, M., et al. (2012) · Computational Materials Science · doi:10.1016/j.commatsci.2012.02.002 · Cited by 1,148
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Wide Band Gap Chalcogenide Semiconductors
Woods-Robinson, R., Han, Y., Zhang, H., Ablekim, T., Khan, I., Persson, K. A., & Zakutayev, A. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00600 · Cited by 513
Self-citationSiahrostami, S., Villegas, S. J., Bagherzadeh Mostaghimi, A. H., Back, S., Farimani, A. B., Wang, H., Persson, K. A., & Montoya, J. (2020) · ACS Catalysis · doi:10.1021/acscatal.0c01641 · Cited by 503
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Metadata
- Authors
- Singh, A. K., Zhou, L., Shinde, A., Suram, S. K., Montoya, J. H., Winston, D., Gregoire, J. M., & Persson, K. A.
- Venue
- Chemistry of Materials
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-11-17
- Volume
- 29
- Issue
- 23
- Pages
- 10159-10167
- ISSN
- 0897-4756 (ISSN-L)
- 1520-5002
- OpenAlex
- W2767057132
- Cited by
- 315
- References
- 4
- FWCI
- 6.21
- Type
- journal article
- Language
- en
- Open access
- closed
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- Singh, A. K., Zhou, L., Shinde, A., Suram, S. K., Montoya, J. H., Winston, D., Gregoire, J. M., & Persson, K. A. (2017). Electrochemical Stability of Metastable Materials. Chemistry of Materials. https://doi.org/10.1021/acs.chemmater.7b03980
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