Work

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

Year: 2012

Type: article

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 Ta${}_{3}$N${}_{5}$ 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${}_{4}$ as a function of aqueous conditions.

Source: Physical Review B

DOI: 10.1103/physrevb.85.235438

Authors: Kristin A. Persson, Bryn Waldwick, Predrag Lazic, Gerbrand Ceder

Institutions: Lawrence Berkeley National Laboratory, Massachusetts Institute of Technology

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

SDG: Clean water and sanitation

Open Access status: bronze

Funders: U.S. Department of Energy, Massachusetts Institute of Technology, Lawrence Berkeley National Laboratory