...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Computational Materials Science >First-principles investigation on Cu/ZnO catalyst precursor: Energetic, structural and electronic properties of Zn-doped Cu-2(OH)(2)CO3
【24h】

First-principles investigation on Cu/ZnO catalyst precursor: Energetic, structural and electronic properties of Zn-doped Cu-2(OH)(2)CO3

机译：Cu / ZnO催化剂前体的第一性原理研究：Zn掺杂的Cu-2（OH）（2）CO3的能量，结构和电子性质

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

First-principles calculations are performed to investigate the energetic, structural and electronic properties of (Cu1-xZnx)(2)(OH)(2)CO3 (x = 0, 1/8, 2/8, 3/8 and 4/8) crystals usually as Cu/ZnO catalyst precursor for methanol synthesis. The calculation results show that (Cu6/8Zn2/8)(2)(OH)(2)CO3, exhibiting the weakest Jahn-Teller distortion, is the most stable structure in thermodynamics due to the lowest formation energy. Meanwhile, Zn atoms are preferentially located on the Cu-2 sites, in good agreement with the crystal field theory. The calculated structural parameters, including the equilibrium lattice constants and average bond lengths, are consistent with the available experimental results. The analysis results of Mulliken charges, bond populations, charge density difference and density of states demonstrate that covalent feature of Zn-O bonds are much stronger than Cu-O bonds, and covalent features gradually enhance in Zn-doped Cu-2(OH)(2)CO3 system with the incorporation amount of Zn dopant increasing. The lowest peak value of valence electrons of (Cu6/8Zn2/8)(2)(OH)(2)CO3 at the Fermi level further implies the most stable structure. Our computational results of (Cu1-xZnx)(2)(OH)(2)CO3 precursors should provide the fundamental and meaningful theoretical guidance for understanding and preparing the highly active Cu/ZnO catalyst. (C) 2014 Elsevier B. V. All rights reserved.
机译：进行第一性原理计算以研究（Cu1-xZnx）（2）（OH）（2）CO3（x = 0、1 / 8、2 / 8、3 / 8和4 / 8）晶体通常用作甲醇合成的Cu / ZnO催化剂前体。计算结果表明，表现出最弱的Jahn-Teller变形的（Cu6 / 8Zn2 / 8）（2）（OH）（2）CO3由于最低的形成能，是热力学中最稳定的结构。同时，Zn原子优先位于Cu-2位点，与晶体场理论吻合良好。计算的结构参数，包括平衡晶格常数和平均键长，与现有的实验结果一致。 Mulliken电荷，键总数，电荷密度差和状态密度的分析结果表明，Zn-O键的共价特征比Cu-O键强得多，并且共价特征在掺锌的Cu-2（OH）中逐渐增强（2）随着Zn掺杂剂掺入量的增加而形成的CO3体系。费米能级（Cu6 / 8Zn2 / 8）（2）（OH）（2）CO3的价电子的最低峰值进一步暗示了最稳定的结构。我们的（Cu1-xZnx）（2）（OH）（2）CO3前体的计算结果应为理解和制备高活性Cu / ZnO催化剂提供基础和有意义的理论指导。 （C）2014 Elsevier B. V.保留所有权利。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号