Influence of carbon vacancies on the adsorption of Au on TiC(001): a first-principles study

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• 作者：Haimin Ding ; Qing Liu ; Jinchuan Jie ; Wenli Kang ; Ying Yue…
• 刊名：Journal of Materials Science
• 出版年：2016
• 出版时间：March 2016
• 年：2016
• 卷：51
• 期：6
• 页码：2902-2910
• 全文大小：1,935 KB
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• 作者单位：Haimin Ding (1)
  Qing Liu (1)
  Jinchuan Jie (2)
  Wenli Kang (1)
  Ying Yue (1)
  Xinchun Zhang (1)
  
  1. School of Energy Power and Mechanical Engineering, North China Electric Power University, Baoding, 071003, People’s Republic of China
  2. School of Material Science and Engineering, Dalian University of Technology, Dalian, 116024, People’s Republic of 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, it is found that the adsorption sites and geometries of Au clusters on TiC(001) surfaces containing carbon vacancies are significantly different from that without vacancies. In TiC(001) with carbon vacancies, the most preferential adsorption sites for Au are on top of vacancies sites, and then the sites neighboring the vacancies. The tendency for 3D Au clusters formation in TiC(001) with carbon vacancies is weaker and Au atoms are more likely to form rough 2D clusters. Furthermore, more charge is transferred from the substrate to Au and the polarization of electrons is stronger. In addition, the diffusion of Au on TiC(001) surface containing carbon vacancies is more difficult. The above affects can be helpful for improving the chemical activation of Au/TiC surfaces. Therefore, introducing carbon vacancies in the surfaces should be a very promising method to enhance the activation of Au/TiC systems.