ICCAS OpenIR
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
2009-12-10
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN0251-0790
Volume30Issue:12Pages:2473-2477
AbstractNovel 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.
KeywordPt-doped Bn Nanotube Stability Conductivity Reactivity Co Adsorption
Indexed BySCI
Language英语
WOS IDWOS:000273792900030
PublisherHIGHER EDUCATION PRESS
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/66704
Collection中国科学院化学研究所
Corresponding AuthorTian Wei Quan
Affiliation1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
2.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Li Xi-Mao,Tian Wei Quan,Huang Xu-Ri,et al. Theoretical Study on Adsorption of CO on Novel Pt-doped BN Nanotube[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2009,30(12):2473-2477.
APA Li Xi-Mao,Tian Wei Quan,Huang Xu-Ri,Sun Chia-Chung,&Jiang Lei.(2009).Theoretical Study on Adsorption of CO on Novel Pt-doped BN Nanotube.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,30(12),2473-2477.
MLA Li Xi-Mao,et al."Theoretical Study on Adsorption of CO on Novel Pt-doped BN Nanotube".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 30.12(2009):2473-2477.
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