The Mechanism of Enhanced Hydrogen Storage by Ca Decorated g-C<sub>3</sub>N<sub>4</sub>

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

doi:10.12052/gdutxb.190057

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

更新时间：2026-05-27

- The Mechanism of Enhanced Hydrogen Storage by Ca Decorated g-C₃N₄
- Vol. 37, Issue 1, Pages: 23-26(2020)
- 作者机构：
  
  广东工业大学　材料与能源学院,广东,广州,510006
- 作者简介：
- 基金信息：
- DOI：10.12052/gdutxb.190057
  CLC： O649.4
- Online First：25 January 2020，
  
  Published：2020
- 稿件说明：
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杨亿斌, 徐慎, 宋琦琦, 李泽裔, 黄俊鸿, 王雅婷, 黄乐. Ca原子修饰的g-C₃N₄增强储氢能力的机理研究[J]. 广东工业大学学报, 2020, 37(1): 23-26. DOI: 10.12052/gdutxb.190057.

Yang Yi-bin, Xu Shen, Song Qi-qi, et al. The Mechanism of Enhanced Hydrogen Storage by Ca Decorated g-C₃N₄[J]. 2020, 37(1): 23-26. DOI: 10.12052/gdutxb.190057.
杨亿斌, 徐慎, 宋琦琦, 李泽裔, 黄俊鸿, 王雅婷, 黄乐. Ca原子修饰的g-C₃N₄增强储氢能力的机理研究[J]. 广东工业大学学报, 2020, 37(1): 23-26. DOI: 10.12052/gdutxb.190057. DOI：

Yang Yi-bin, Xu Shen, Song Qi-qi, et al. The Mechanism of Enhanced Hydrogen Storage by Ca Decorated g-C₃N₄[J]. 2020, 37(1): 23-26. DOI: 10.12052/gdutxb.190057. DOI：

摘要

利用第一性原理计算

发现Ca原子修饰的g-C

(Ca-C

)具有高的储氢能力。H与Ca-C

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-C

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-C

的储氢能力开辟一条可行之路。

Abstract

The Ca atom decorated g-C

(Ca-C

) is demonstrated to exhibit a high capacity to store hydrogen

by using the first-principles calculations. The enhanced adsorption energy of H to Ca-C

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 C

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-C

by suitable metal atoms decorating.

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references

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

DOI：10.12052/gdutxb.190057

摘要

Abstract

关键词

Keywords

references

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