一些金属纳米体系的储氢行为的理论研究

项目名称： 一些金属纳米体系的储氢行为的理论研究

项目编号： No.20873129

项目类型： 面上项目

立项/批准年度： 2009

项目学科： 金属学与金属工艺

项目作者： 杨金龙

作者单位： 中国科学技术大学

项目金额： 30万元

中文摘要： 项目按计划完成，工作侧重于三个方面：理论计算方法的发展,典型储氢材料的物性和新型储氢材料的理论设计。主要研究成果包括：(1) 发展了电子结构计算的新方法及其程序实现；(2) 计算研究了Mg、MgH2 纳米线以及MgH2(110) 表面等体系的脱氢能垒，解释了实验观测结果，揭示了表面和尺寸效应在脱氢过程中的作用。(3) 理论设计了两种新的储氢材料(B掺杂C60 吸附Ca和BC3吸附Sc)，它们的氢分子吸附能分别为 0.14-0.36和0.26-0.54 eV/H2 ( GGA～LDA )，其储氢容量分别为8.8 %和3.3 %，且均可在室温下实现储氢功能。 在基金委资助下，本项目在执行期间在J. Am. Chem. Soc., Chem. Commun., J. Phys. Chem. A, J. Phys. Chem. C, J. Chem. Phys. 等国内外学术期刊上共发表SCI论文15篇。参加国内外学术研讨会并做邀请报告8次，培养博士4名，硕士1名，在读研究生14人。

中文关键词： 第一性原理计算；电子结构；吸附；储氢材料

英文摘要： We successfully accomplished this project according to the research plan, and our activities focused on theoretical methods and several typical existent/proposed hydrogen storage materials. We mainly obtained the following three achievements. (1) We developed new electronic structure computational methods and codes. (2) To understand the experimental observations, we extensively explored the hydrogen adsorption behaviors of Mg and MgH2 nanowires and MgH2(110) surface. We found that the H2 desorption energy can be effectively reduced by the surface and size effects. (3) We successfully designed two novel hydrogen storage materials including Ca adsorbed B-doped C60 and Sc adsorbed BC3 systems, which can work at room temperature. The corresponding calculated adsorption energy are 0.14-0.36 and 0.26-0.54 eV/H2, and the hydrogen storage capability is 8.8 and 3.3%, respectively. These finding and predictions are helpful and useful for hydrogen storage research and applications. During the support of this project, we published 15 SCI papers in journals including J. Am. Chem. Soc., Chem. Commun., J. Phys. Chem. A/C and J. Chem. Phys. We attended several international and national meetings and gave invited talks. Moreover, four and one graduates obtained their Doctor and Master degrees, respectively.

英文关键词： first-principles; electronic structure; adsorption; hydrogen storage material