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

Ju, Lin; Liu, Junxian; Wang, Minghui; Yang, Shenbo; Liu, Shuli

doi:10.1007/s11467-023-1385-0

Front. Phys.

2024

DOI: 10.1007/s11467-023-1385-0

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

Lin Ju,

Junxian Liu,

Minghui Wang

et al.

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Cited by 4 publications

References 46 publications

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Nanocrystalline transition metal tetraborides as efficient electrocatalysts for hydrogen evolution reaction at the large current density

Wang,

Yang,

Bao

et al. 2025

Journal of Colloid and Interface Science

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Nanocrystalline transition metal tetraborides as efficient electrocatalysts for hydrogen evolution reaction at the large current density

Wang,

Yang,

Bao

et al. 2025

Journal of Colloid and Interface Science

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Unbounded sequential multipartite nonlocality via violation of the Mermin inequality

Shen,

2024

Phys. Rev. A

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Sc-Modified C3N4 Nanotubes for High-Capacity Hydrogen Storage: A Theoretical Prediction

Liu,

Tang,

et al. 2024

Molecules

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Utilizing hydrogen as a viable substitute for fossil fuels requires the exploration of hydrogen storage materials with high capacity, high quality, and effective reversibility at room temperature. In this study, the stability and capacity for hydrogen storage in the Sc-modified C3N4 nanotube are thoroughly examined through the application of density functional theory (DFT). Our finding indicates that a strong coupling between the Sc-3d orbitals and N-2p orbitals stabilizes the Sc-modified C3N4 nanotube at a high temperature (500 K), and the high migration barrier (5.10 eV) between adjacent Sc atoms prevents the creation of metal clusters. Particularly, it has been found that each Sc-modified C3N4 nanotube is capable of adsorbing up to nine H2 molecules, and the gravimetric hydrogen storage density is calculated to be 7.29 wt%. It reveals an average adsorption energy of −0.20 eV, with an estimated average desorption temperature of 258 K. This shows that a Sc-modified C3N4 nanotube can store hydrogen at low temperatures and harness it at room temperature, which will reduce energy consumption and protect the system from high desorption temperatures. Moreover, charge donation and reverse transfer from the Sc-3d orbital to the H-1s orbital suggest the presence of the Kubas effect between the Sc-modified C3N4 nanotube and H2 molecules. We draw the conclusion that a Sc-modified C3N4 nanotube exhibits exceptional potential as a stable and efficient hydrogen storage substrate.

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

Cited by 4 publications

References 46 publications

Nanocrystalline transition metal tetraborides as efficient electrocatalysts for hydrogen evolution reaction at the large current density

Nanocrystalline transition metal tetraborides as efficient electrocatalysts for hydrogen evolution reaction at the large current density

Unbounded sequential multipartite nonlocality via violation of the Mermin inequality

Sc-Modified C3N4 Nanotubes for High-Capacity Hydrogen Storage: A Theoretical Prediction

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