Adsorption of hydrogen on novel Pt-doped BN nanotube: A density functional theory study
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 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2009-05-15 |
| 卷号 | 901期号:1-3页码:103-109 |
| 关键词 | Pt-doped Bn Nanotube Density Functional Theory Hydrogen Storage Binding Energy Conductivity |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2009.01.019 |
| 英文摘要 | Novel Pt-doped armchair (5,5) single-walled BN nanotubes (BNNTs) have been studied within density functional theory (DFT). The Pt atom protrudes to the exterior of the sidewall and favors attack from an approaching molecule. The smaller energy gap for the Pt-doped BNNTs implies that their conductivity is higher than that of the pristine BNNT. The DFT predictions suggest a strong affinity of the Pt atom in BNNT towards hydrogen molecules. The binding energies of H-2 with Pt-doped BNNTs are in the optimal range for hydrogen storage. Up to two H-2 can be partially dissociated with weak chemisorption, which improves the hydrogen storage capacity. (C) 2009 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000265467500017 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/66467]  |
| 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, Jilin Province, 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. Adsorption of hydrogen on novel Pt-doped BN nanotube: A density functional theory study[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2009,901(1-3):103-109. |
| APA | Li, Xi Mao,Tian, Wei Quan,Huang, Xu-Ri,Sun, Chia-Chung,&Jiang, Lei.(2009).Adsorption of hydrogen on novel Pt-doped BN nanotube: A density functional theory study.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,901(1-3),103-109. |
| MLA | Li, Xi Mao,et al."Adsorption of hydrogen on novel Pt-doped BN nanotube: A density functional theory study".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 901.1-3(2009):103-109. |
入库方式： OAI收割
来源：化学研究所
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