Effect of surface chemistry on morphology evolution of LaPO₄: Experiment and density functional theory calculations

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• 作者：Luo Zhang^a ; Xiaoyan Wang^b ; Zhongju Zhang^b ; Xin Wang^a ; ^{wangxinhd@ouc.edu.cn}
• 关键词：LaPO4 ; Morphology evolution ; Surface chemistry ; Density functional theory
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：127
• 期：Complete
• 页码：22-28
• 全文大小：1945 K
• 卷排序：127

文摘

The specific exposed surfaces of monoclinic LaPO4 was revealed with HRTEM. DFT calculations were used to calculate the surface structure and energies. The equilibrium shapes of monoclinic LaPO4 were predicted. The mechanism for the morphology evolution of LaPO4 was identified. Provide a theoretical method to calculate the morphologies of phosphates.