First-principles evaluation of the inherent stabilities of pure Li_xMPO₄ (M=Mn, Fe, Co,) and mixed binary Li_xFe_yM‿sub>1-yPO₄ (M'=Mn, Co) olivine phosphates

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• 作者：Monica Kosa ; Doron Aurbach ; Dan Thomas Major ; ^{majort@biu.ac.il" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Ab initio calculations ; Inorganic compounds ; Thermodynamic properties ; Electrochemical properties
• 刊名：Materials Chemistry & Physics
• 出版年：2016
• 出版时间：1 May 2016
• 年：2016
• 卷：174
• 期：Complete
• 页码：54-58
• 全文大小：392 K

文摘

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d="p0010">DFT is used to study the stability of transition metal olivine phosphates.

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d="p0015">Li_xMPO₄ (M = Mn,Fe,Co) and Li_xFe_yM′_1-yPO₄ (M′ = Mn,Co) are studied as functions of x,y.

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d="p0020">In pure olivines, delithiation is energetically more favorable for Fe than for Mn and Co.

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d="p0025">For LiFePO₄ and LiMnPO₄, phase-separation is preferred.

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d="p0030">For LiCoPO4, solid solution is preferred.

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