Modulation of charge in C₉N₄ monolayer for a high-capacity hydrogen storage as a switchable strategy

Abstract

Developing advanced hydrogen storage materials with high capacity and efficient reversibility is a crucial aspect for utilizing hydrogen source as a promising alternate to fossil fuels. In this paper, we have systematically investigated the hydrogen storage properties of neutral and negatively charged C₉N₄ monolayer based on density functional theory (DFT). Our foundings indicate that injecting additional electrons into the adsorbent significantly boosts the adsorption capacity of C₉N₄ monolayer to H₂ molecules. The gravimetric density of negatively charged C₉N₄ monolayer can reach up to 10.80 wt% when fully covered with hydrogen. Unlike other hydrogen storage methods, the storage and release processes happen automatically upon introducing or removing extra electrons. Moreover, these operations can be easily adjusted through activating or deactivating the charging voltage. As a result, the method is easily reversible and has tunable kinetics without requiring particular activators. Significantly, C₉N₄ is proved to be a suitable candidate for efficient electron injection/release due to its well electrical conductivity. Our work can serve as a valuable guide in the quest for a novel category of materials for hydrogen storage with high capacity.

Graphical abstract

Keywords

hydrogen storage / C₉N₄ monolayer / charge modulation / density functional theory

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Declarations

The authors declare that they have no competing interests and there are no conflicts.

Electronic supplementary materials

The online version contains supplementary material available at https://doi.org/10.1007/s11467-023-1385-0 and https://journal.hep.com.cn/fop/EN/10.1007/s11467-023-1385-0.

Acknowledgements

We thank Jing Xue, Wanyi Zhao and Kaiyue Liu for their contributions to the image and text editions. The work was founded by Henan Scientific Research Fund for Returned Scholars, the Young Scientist Project of Henan Province (Grant No. 225200810103), the Program for Science & Technology Innovation Talents in Universities of Henan Province (Grant No. 24HASTIT013), Henan College Key Research Project (Grant No. 24A430002), the Natural Science Foundation of Henan Province (Grant No. 232300420128), the Scientific Research Innovation Team Project of Anyang Normal University (Grant No. 2023AYSYKYCXTD04), and the College Students Innovation Fund of Anyang Normal University (Grant No. 202310479077).

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