Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (12): 2473.

• Articles • Previous Articles     Next Articles

Theoretical Study on Adsorption of CO on Novel Pt-doped BN Nanotube

LI Xi-Mao1, TIAN Wei Quan1*, HUANG Xu-Ri1*, SUN Chia-Chung1, JIANG Lei2   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. Center of Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2009-01-06 Online:2009-12-10 Published:2009-12-10
  • Contact: TIAN Wei Quan, E-mail: tianwq@jlu.edu.cn; HUANG Xu-Ri, E-mail: huangxr@mail.jlu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20773408, 20643004)资助.

Abstract:

Novel Pt-substitution doped(5,5) single-walled BN nanotubes(BNNTs) were studied with density functional theory(DFT). The Pt atom protrudes to the exterior of the sidewall of BNNT, thus improves the reactivity of BNNT and favors attack from approaching molecules. The smaller energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital for the Pt-doped BNNTs implies enhanced conductivity with respect to that of the pristine BNNT. The DFT predictions suggest a strong affinity of the Pt atom in BNNT towards CO molecules. Up to two CO can be chemically adsorbed on the Pt site of BNNT.

Key words: Pt-doped BN nanotube; Stability; Conductivity; Reactivity; CO adsorption

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