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

著录项

• 来源
  《Physical review》 |2012年第23期|p.235438.1-235438.12|共12页
• 作者

  Kristin A. Persson; Bryn Waldwick; Predrag Lazic; Gerbrand Ceder;

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• 作者单位

  Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, California 94720, USA;

  Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA;

  Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA;

  Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA;

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• 原文格式 PDF
• 正文语种 eng
• 中图分类
• 关键词

  thermodynamics of solutions; computational modeling; simulation; corrosion and passivation; surface structure, reactivity and catalysis;

  机译：溶液的热力学;计算建模;模拟;腐蚀和钝化;表面结构;反应性和催化;