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Prediction of solid-aqueous equilibria : Scheme to combine first-principles calculations of solids with experimental aqueous states (CROSBI ID 192252)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Persson, Kristin A. ; Waldwick, Bryn ; Lazić, Predrag ; Ceder, Gerbrand Prediction of solid-aqueous equilibria : Scheme to combine first-principles calculations of solids with experimental aqueous states // Physical review. B, Condensed matter and materials physics, 85 (2012), 23; 235438, 12. doi: 10.1103/PhysRevB.85.235438

Podaci o odgovornosti

Persson, Kristin A. ; Waldwick, Bryn ; Lazić, Predrag ; Ceder, Gerbrand

engleski

Prediction of solid-aqueous equilibria : Scheme to combine first-principles calculations of solids with experimental aqueous states

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.

solid-aqueous equilibria ; first-principles calculations ; aqueous states

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Podaci o izdanju

85 (23)

2012.

235438

12

objavljeno

1098-0121

1550-235X

10.1103/PhysRevB.85.235438

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Fizika

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