Journal of Guangdong University of Technology ›› 2020, Vol. 37 ›› Issue (01): 23-26.doi: 10.12052/gdutxb.190057

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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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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

CLC Number: 

  • O649.4
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[1] Cai Wei-tong, Hou Jian-ming. An Investigation on Dehydrogenation Performance of LiBH4 Destabilized by Nanosized NdCl3 [J]. Journal of Guangdong University of Technology, 2018, 35(01): 77-83.
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