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Pregled bibliografske jedinice broj: 625699

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


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 (međunarodna recenzija, članak, znanstveni)


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

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

Izvornik
Physical review. B, Condensed matter and materials physics (1098-0121) 85 (2012), 23; 235438, 12

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Solid-aqueous equilibria ; first-principles calculations ; aqueous states

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Projekt / tema
098-0352828-2863 - Površine i nanostrukture: Teorijski pristupi i numerički proračuni (Damir Šokčević, )

Autor s matičnim brojem:
Predrag Lazić, (236662)

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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