Structural and electronic properties of Cu-doped Zn5(OH)6(CO3)2 from first principles

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• 作者：Huayan Zheng ; Jiao Li ; Xiaochao Zhang ; Zhong Li…
• 刊名：Journal of Materials Science
• 出版年：2015
• 出版时间：October 2015
• 年：2015
• 卷：50
• 期：20
• 页码：6794-6807
• 全文大小：2,073 KB
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• 作者单位：Huayan Zheng (1)
  Jiao Li (1)
  Xiaochao Zhang (2)
  Zhong Li (1)
  Kechang Xie (1)
  
  1. Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, No. 79, Yingze West Street, Taiyuan, 030024, Shanxi, China
  2. Institute of Clean Technique for Chemical Engineering, Taiyuan University of Technology, Taiyuan, 030024, Shanxi, China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Materials Science
  Characterization and Evaluation Materials
  Polymer Sciences
  Continuum Mechanics and Mechanics of Materials
  Crystallography
  Mechanics
  
• 出版者：Springer Netherlands
• ISSN：1573-4803

文摘

In this work, we investigated the effect of Cu doping on the energetic, structural, and electronic properties of (Zn1?em class="EmphasisTypeItalic">x Cu x )5(OH)6(CO3)2 (0?≤?em class="EmphasisTypeItalic">x?≤?.5) by density functional theory (DFT). Our calculation results demonstrate that (Zn0.6Cu0.4)5(OH)6(CO3)2 is the most stable structure in thermodynamics. Cu atoms prefer to occupy Zn1?+?Zn2?+?2Zn3 sites in the case of x?=?0.4. The calculated equilibrium lattice constants and average bond lengths agree well with the available experimental results. With increasing the amounts of Cu dopant (0.1?≤?em class="EmphasisTypeItalic">x?≤?.4), the covalent features of Cu-doped Zn5(OH)6(CO3)2 systems are gradually weakened, while the Cu2 site exhibits the strongest Jahn–Teller distortion. Besides, the calculated population analysis illuminates the variation of –OH infrared stretching vibration frequency and the thermal decomposition order of CO3 2?/sup>. The TDOS curve of (Zn0.6Cu0.4)5(OH)6(CO3)2 shifts to the lower energy region than other systems, confirming its thermodynamic stability. Moreover, hydrogen locations are determined by performing structural optimization using DFT. These derived computational findings of (Zn1?em class="EmphasisTypeItalic">x Cu x )5(OH)6(CO3)2 are expected to help improve our fundamental understanding of improving the Cu/ZnO catalysts.