The Effect of Doping and Confinement on the Adsorption of Pt on CNTs upon Be, B, N and O Doping: A Theoretical Study

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• 作者：Guohua Zhang ; Weiyu Xie ; Yun Chen ; Fang Liu…
• 关键词：Doped carbon nanotube ; Internal and external surfaces adsorption ; Density functional theory
• 刊名：Journal of Inorganic and Organometallic Polymers and Materials
• 出版年：2015
• 出版时间：November 2015
• 年：2015
• 卷：25
• 期：6
• 页码：1502-1510
• 全文大小：1,419 KB
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• 作者单位：Guohua Zhang (1)
  Weiyu Xie (1)
  Yun Chen (1)
  Fang Liu (1)
  Chuntian Chen (1)
  
  1. Material Physics Department, Harbin University of Science and Technology, Harbin, 150001, People’s Republic of China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Polymer Sciences
  
• 出版者：Springer New York
• ISSN：1574-1451

文摘

We have comparatively investigated the adsorption behaviors of atomic platinum on the internal and external surfaces of single walled pristine and doped carbon nanotubes using density functional theory calculations. The equilibrium adsorption geometries, binding energy (E_b), and density of states of the Pt on these CNTs were calculated at the PBEPBE/LanL2DZ level. Our results reveal that the binding abilities of atomic Pt onto the internal and external surfaces of the CNTs are in following orders by dopant: O > Be > B > N > pristine. The binding energy of O–CNT towards atomic Pt more than doubles that of pristine CNT, which can be attributed to the active carbon sites created by C–O bond breaking, while N–CNT demonstrates the smallest enhancement due to its similar binding configuration for Pt with pristine CNT. In contrast, as a result of the confined space of nanotube, Pt has two more bonding sites inside the B-and Be–CNT, while the external counterparts prefer the double coordinated C–X bridge site. In this respect, Pt atom in Pt@X–CNT (X = B and Be) presents more delocalized and bonding states than Pt/X–CNT, though the binding energy of the former is smaller than the latter. Keywords Doped carbon nanotube Internal and external surfaces adsorption Density functional theory