Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states
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Persson-2012-Prediction of solid-aqueous equilibria.pdf
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Author(s)
Persson, Kristin A.
Waldwick, Bryn L.
Lazic, Predrag
Ceder, Gerbrand
Date Issued
June 2012
Journal
Physical Review B
Publisher
American Physical Society
Citation
Persson, Kristin A. et al. “Prediction of Solid-aqueous Equilibria: Scheme to Combine First-principles Calculations of Solids with Experimental Aqueous States.” Physical Review B 85.23 (2012). ©2012 American Physical Society
Version
Final published version
Abstract
We present an efficient scheme for combining ab initio calculated solid states with experimental aqueous states through a framework of consistent reference energies. Our work enables accurate prediction of phase stability and dissolution in equilibrium with water, which has many important application areas. We formally outline the thermodynamic principles of the scheme and show examples of successful applications of the proposed framework on (1) the evaluation of the water-splitting photocatalyst material Ta3N5 for aqueous stability, (2) the stability of small nanoparticle Pt in acid water, and (3) the prediction of particle morphology and facet stabilization of olivine LiFePO[subscript 4] as a function of aqueous conditions.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.85.235438
