| 储氢材料第一性原理计算的研究进展 |
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| 引用本文： | 李兰兰,程方益,陶占良,陈军.储氢材料第一性原理计算的研究进展[J].应用化学,2010,27(9):998-1003. |
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| 作者姓名： | 李兰兰 程方益 陶占良 陈军 |
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| 作者单位： | 南开大学新能源材料化学研究所,先进能源材料化学教育部重点实验室,天津,300071 |
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| 基金项目： | 国家自然科学基金，中国博士后科学基金，科技部"八六三"项目 |
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| 摘 要： | 综述了第一性原理计算在储氢材料研究中取得的成果和最新的进展。第一性原理计算在储氢材料研究中的应用主要有以下4个方面:1)研究纳米结构的储氢性能;2)研究储氢材料中掺杂和缺陷的作用及对储氢性能的影响;3)研究储氢机理;4)确定氢化物的几何结构以及预测新型储氢材料。同时展望了第一性原理计算在储氢领域中的应用前景。
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| 关 键 词： | 新能源 储氢材料 第一性原理计算 |
| 收稿时间： | 2009-12-03 |
| 修稿时间： | 2010-03-02 |
Progress of First-principles Calculations on Hydrogen Storage Materials |
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| LI Lan-Lan,CHENG Fang-Yi,TAO Zhan-Liang,CHEN Jun.Progress of First-principles Calculations on Hydrogen Storage Materials[J].Chinese Journal of Applied Chemistry,2010,27(9):998-1003. |
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| Authors: | LI Lan-Lan CHENG Fang-Yi TAO Zhan-Liang CHEN Jun |
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| Affiliation: | Institute of New Energy Material Chemistry and Key Laboratory of Advanced
Energy Materials ChemistryMinistry of Education,Nankai University,Tianjin 300071 |
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| Abstract: | First-principle calculations have become a valuable tool in the study and exploration of new energy hydrogen storage materials. In this paper, novel results and important progresses on the first-principle calculations of hydrogen storage materials are introduced. The application of first-principle calculations in hydrogen storage materials can be summarized as follows:1)studying the hydrogen storage properties of nanostructures, 2)clarifying the role of dopants and defects in the hydrogen storage materials, 3)elucidating the hydrogen storage mechanisms, 4)determining the structure of hydrogen storage materials and predicting new materials. The perspective of using first-principle calculations is proposed for future material innovation in the field of hydrogen storage. |
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| Keywords: | new energy hydrogen storage materials First-principles calculations |
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