| 铂掺杂氮化硼纳米管及CO在其表面的吸附行为的理论研究 |
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| 引用本文： | 李希茂,田维全,黄旭日,孙家锺,江雷.铂掺杂氮化硼纳米管及CO在其表面的吸附行为的理论研究[J].高等学校化学学报,2009,30(12):2473-2477. |
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| 作者姓名： | 李希茂 田维全 黄旭日 孙家锺 江雷 |
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| 作者单位： | 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;
2. 中国科学院化学研究所, 分子科学中心, 北京 100080 |
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| 摘 要： | 采用基于密度泛函理论的PBEPBE方法对铂(Pt)掺杂的氮化硼(BN)纳米管进行了理论研究. 计算结果表明, Pt原子突出BN纳米管表面, Pt的d轨道暴露到外面, 使它更容易和外来分子发生相互作用, 提高了纳米管的反应活性. Pt取代掺杂缩小了纳米管的能隙, 从而提高BN纳米管的导电性. 一氧化碳(CO)在Pt掺杂BN纳米管上的吸附行为表明, 2个CO能化学吸附到纳米管表面, 更多的CO分子吸附是物理吸附.
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| 关 键 词： | Pt掺杂BN纳米管 稳定性 导电性 反应活性 一氧化碳吸附 |
| 收稿时间： | 2009-01-06 |
Theoretical Study on Adsorption of CO on Novel Pt-doped BN Nanotube |
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| LI Xi-Mao,TIAN Wei-Quan,HUANG Xu-Ri,SUN Chia-Chung,JIANG Lei.Theoretical Study on Adsorption of CO on Novel Pt-doped BN Nanotube[J].Chemical Research In Chinese Universities,2009,30(12):2473-2477. |
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| Authors: | LI Xi-Mao TIAN Wei-Quan HUANG Xu-Ri SUN Chia-Chung JIANG Lei |
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| Institution: | 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 |
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| 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 ... |
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| Keywords: | Pt-doped BN nanotube Stability Conductivity Reactivity CO adsorption |
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