广东工业大学学报 ›› 2020, Vol. 37 ›› Issue (01): 23-26.doi: 10.12052/gdutxb.190057

• 综合研究 • 上一篇    下一篇

Ca原子修饰的g-C3N4增强储氢能力的机理研究

杨亿斌, 徐慎, 宋琦琦, 李泽裔, 黄俊鸿, 王雅婷, 黄乐   

  1. 广东工业大学 材料与能源学院, 广东 广州 510006
  • 收稿日期:2019-04-22 出版日期:2020-01-25 发布日期:2019-12-10
  • 通信作者: 黄乐(1989-),男,副教授,博士,主要研究方向为二维材料理论计算,E-mail:huangle@gdut.edu.cn E-mail:huangle@gdut.edu.cn
  • 作者简介:杨亿斌(1986-),男,实验师,博士,主要研究方向为二维光电材料与器件
  • 基金资助:
    国家自然科学基金资助项目（11804058）

The Mechanism of Enhanced Hydrogen Storage by Ca Decorated g-C3N4

Yang Yi-bin, Xu Shen, Song Qi-qi, Li Ze-yi, Huang Jun-hong, Wang Ya-ting, Huang Le   

  1. School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China
  • Received:2019-04-22 Online:2020-01-25 Published:2019-12-10

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摘要： 利用第一性原理计算，发现Ca原子修饰的g-C3N4（Ca-C3N4）具有高的储氢能力。H与Ca-C3N4之间增强的吸附能主要归功于H-1s和Ca-1s轨道之间较强的化学吸附以及H-1s和Ca-3d轨道之间的杂化。在外加电场下，Ca与g-C3N4之间的极化具有良好的可调特性，这对于H的吸附和释放具有重要的作用。该理论计算结果能够为提高金属原子修饰的g-C3N4的储氢能力开辟一条可行之路。

关键词: g-C3N4, 第一性原理, 储氢

Abstract: The Ca atom decorated g-C3N4 (Ca-C3N4) is demonstrated to exhibit a high capacity to store hydrogen, by using the first-principles calculations. The enhanced adsorption energy of H to Ca-C3N4 is mainly attributed to the strong chemical adsorption between H-1s and Ca-1s orbitals and the hybridization of H-1s and Ca-3d orbitals. The polarization between Ca and C3N4 exhibits good modulation under the external electric field, which plays an important role in H adsorption and release. Our theoretical results may provide a practical route to improving the hydrogen storage of g-C3N4 by suitable metal atoms decorating.

Key words: g-C3N4, first-principles, hydrogen storage

中图分类号: 

  • O649.4
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[1] 蔡伟通, 侯建明. 纳米NdCl3掺杂LiBH4去稳定化体系的放氢性能研究[J]. 广东工业大学学报, 2018, 35(01): 77-83.
[2] 李爱菊； 张仁元； 周晓霞； . 化学储能材料开发与应用[J]. 广东工业大学学报, 2002, 19(1): 81-84.
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