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Bibliographic record number: 625699

Journal

Authors: Persson, Kristin A.; Waldwick, Bryn; Lazić, Predrag; Ceder, Gerbrand
Title: Prediction of solid-aqueous equilibria : Scheme to combine first-principles calculations of solids with experimental aqueous states
( Prediction of solid-aqueous equilibria : Scheme to combine first-principles calculations of solids with experimental aqueous states )
Source: Physical review. B, Condensed matter and materials physics (1098-0121) 85 (2012), 23;
Paper type: article
Keywords: solid-aqueous equilibria ; first-principles calculations ; aqueous states
( solid-aqueous equilibria ; first-principles calculations ; aqueous states )
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 LiFePO4 as a function of aqueous conditions.
Project / theme: 098-0352828-2863
Original language: eng
Citation databases: Current Contents Connect (CCC)
Scopus
SCI-EXP, SSCI i/ili A&HCI
Science Citation Index Expanded (SCI-EXP) (sastavni dio Web of Science Core Collectiona)
Category: Znanstveni
Research fields:
Physics
URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.235438
http://dx.doi.org/10.1103/PhysRevB.85.235438
Broj citata:
Altmetric:
DOI: 10.1103/PhysRevB.85.235438
URL cjelovitog rada:
Google Scholar: Prediction of solid-aqueous equilibria : Scheme to combine first-principles calculations of solids with experimental aqueous states
Contrib. to CROSBI by: Damir Šokčević (Damir.Sokcevic@irb.hr), 15. Tra. 2013. u 16:16 sati



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