Theoretical Study on Adsorption of CO on Novel Pt-doped BN Nanotube
文献类型：期刊论文
| 作者 | Li Xi-Mao1; Tian Wei Quan1; Huang Xu-Ri1; Sun Chia-Chung1; Jiang Lei2 |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2009-12-10 |
| 卷号 | 30期号:12页码:2473-2477 |
| 关键词 | Pt-doped Bn Nanotube Stability Conductivity Reactivity Co Adsorption |
| ISSN号 | 0251-0790 |
| 英文摘要 | 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000273792900030 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/66703]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Tian Wei Quan |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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