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 applicatio...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Physical Society
2012
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| Online Access: | http://hdl.handle.net/1721.1/72416 |
| _version_ | 1811093587319848960 |
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| author | Persson, Kristin A. Waldwick, Bryn L. Lazic, Predrag Ceder, Gerbrand |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Persson, Kristin A. Waldwick, Bryn L. Lazic, Predrag Ceder, Gerbrand |
| author_sort | Persson, Kristin A. |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T15:47:29Z |
| format | Article |
| id | mit-1721.1/72416 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T15:47:29Z |
| publishDate | 2012 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/724162022-10-02T04:05:29Z Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states Persson, Kristin A. Waldwick, Bryn L. Lazic, Predrag Ceder, Gerbrand Massachusetts Institute of Technology. Department of Materials Science and Engineering Ceder, Gerbrand Waldwick, Bryn L. Lazic, Predrag Ceder, Gerbrand 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. United States. Dept. of Energy. (Contract number DEAC02- 05CH11231) United States. Dept. of Energy. (Grant No. DE-FG02-96ER45571) 2012-08-29T15:07:57Z 2012-08-29T15:07:57Z 2012-06 2012-02 Article http://purl.org/eprint/type/JournalArticle http://hdl.handle.net/1721.1/72416 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 en_US http://dx.doi.org/10.1103/PhysRevB.85.235438 Physical Review B 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. application/pdf American Physical Society APS |
| spellingShingle | Persson, Kristin A. Waldwick, Bryn L. Lazic, Predrag Ceder, Gerbrand Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states |
| title | Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states |
| title_full | Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states |
| title_fullStr | Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states |
| title_full_unstemmed | Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states |
| title_short | Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states |
| title_sort | prediction of solid aqueous equilibria scheme to combine first principles calculations of solids with experimental aqueous states |
| url | http://hdl.handle.net/1721.1/72416 |
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