A theoretical study of the binding mechanisms of atomic platinum on Be-, B-, N-, O-doped (6, 6) single-walled carbon nanotubes

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• 作者：Qingyun Wang ; Yongchun Tong ; Xinjian Xu
• 关键词：Density functional theory ; Doped carbon nanotubes ; Pt adsorption
• 刊名：Structural Chemistry
• 出版年：2015
• 出版时间：June 2015
• 年：2015
• 卷：26
• 期：3
• 页码：815-822
• 全文大小：1,520 KB
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• 作者单位：Qingyun Wang (1)
  Yongchun Tong (1)
  Xinjian Xu (1)
  
  1. College of Chemistry and Chemical Engineering, Hexi University, Zhangye, 734000, Gansu, People’s Republic China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Physical Chemistry
  Theoretical and Computational Chemistry
  
• 出版者：Springer Netherlands
• ISSN：1572-9001

文摘

In the present work, density functional theory (DFT) is used to investigate the binding mechanism of atomic platinum on several heteroatom (Be, B, N, and O) doped (6, 6) single-walled carbon nanotubes. The binding abilities in ascending order by dopants are found to be pristine, nitrogen, boron, beryllium, and oxygen. The adsorption mechanisms of Pt on these nanotubes have been discussed based on the adsorption geometries, frontier orbitals, and projected density of states. Due to the unused binding site of the carbon atom created by O-doping, the O-doped CNT presents the strongest binding for atomic Pt. It is found that the degree of s-orbital of the carbon atom involved in the C–Pt bond could reflect the binding strength of Pt on these doped CNT supports.