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High-Capacityand Reversible Hydrogen Storage in an Intrinsic Li 3 B 2 N 2 Monolayer.

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Title: High-Capacityand Reversible Hydrogen Storage in an Intrinsic Li 3 B 2 N 2 Monolayer.
Authors: Yu, Haichuan1 (AUTHOR), Chen, Jingyan1 (AUTHOR), Hao, Jian1 (AUTHOR) yinwei_li@jsnu.edu.cn, Niu, Caoping1 (AUTHOR) jian_hao@jsnu.edu.cn, Xu, Meiling (AUTHOR), Li, Yinwei1 (AUTHOR)
Source: Nanomaterials (2079-4991). Jun2026, Vol. 16 Issue 11, p654. 13p.
Subjects: Hydrogen storage, Two-dimensional materials (Nanotechnology), Polarization (Electricity), Physisorption, Clean energy, Ab-initio calculations, Orbital hybridization
Abstract: Hydrogen is widely considered a promising clean energy carrier because of its high energy density and environmental benignity, yet the development of safe and reversible hydrogen storage materials remains a major challenge. Two-dimensional materials are particularly attractive for this purpose owing to their large specific surface area, fully exposed active sites, and highly tunable electronic structures. Here, using crystal structure prediction combined with first-principles calculations, we predict a stable metallic Li3B2N2 monolayer as a potential hydrogen storage material. This monolayer can adsorb up to six H2 molecules per unit cell with an average adsorption energy of ∼0.23 eV/H2, yielding a high hydrogen storage capacity of ∼7.8 wt.%. Further analysis reveals that hydrogen adsorption is governed by the synergistic effects of electrostatic polarization and orbital hybridization. Moreover, calculations on the temperature- and pressure-dependent hydrogen storage behavior show that all hydrogen-adsorbed structures remain stable at room temperature under a pressure of 3.7 MPa. The van't Hoff analysis indicates that the maximum desorption temperature at atmospheric pressure is 316 K, suggesting favorable reversibility under near-ambient conditions. These results establish Li3B2N2 as a promising intrinsic two-dimensional material for high-density and reversible hydrogen storage. [ABSTRACT FROM AUTHOR]
Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: High-Capacityand Reversible Hydrogen Storage in an Intrinsic Li 3 B 2 N 2 Monolayer.
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  Data: <searchLink fieldCode="AR" term="%22Yu%2C+Haichuan%22">Yu, Haichuan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Jingyan%22">Chen, Jingyan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Hao%2C+Jian%22">Hao, Jian</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> yinwei_li@jsnu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Niu%2C+Caoping%22">Niu, Caoping</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> jian_hao@jsnu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Xu%2C+Meiling%22">Xu, Meiling</searchLink> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Li%2C+Yinwei%22">Li, Yinwei</searchLink><relatesTo>1</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Nanomaterials+%282079-4991%29%22">Nanomaterials (2079-4991)</searchLink>. Jun2026, Vol. 16 Issue 11, p654. 13p.
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  Data: <searchLink fieldCode="DE" term="%22Hydrogen+storage%22">Hydrogen storage</searchLink><br /><searchLink fieldCode="DE" term="%22Two-dimensional+materials+%28Nanotechnology%29%22">Two-dimensional materials (Nanotechnology)</searchLink><br /><searchLink fieldCode="DE" term="%22Polarization+%28Electricity%29%22">Polarization (Electricity)</searchLink><br /><searchLink fieldCode="DE" term="%22Physisorption%22">Physisorption</searchLink><br /><searchLink fieldCode="DE" term="%22Clean+energy%22">Clean energy</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Orbital+hybridization%22">Orbital hybridization</searchLink>
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  Label: Abstract
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  Data: Hydrogen is widely considered a promising clean energy carrier because of its high energy density and environmental benignity, yet the development of safe and reversible hydrogen storage materials remains a major challenge. Two-dimensional materials are particularly attractive for this purpose owing to their large specific surface area, fully exposed active sites, and highly tunable electronic structures. Here, using crystal structure prediction combined with first-principles calculations, we predict a stable metallic Li3B2N2 monolayer as a potential hydrogen storage material. This monolayer can adsorb up to six H2 molecules per unit cell with an average adsorption energy of ∼0.23 eV/H2, yielding a high hydrogen storage capacity of ∼7.8 wt.%. Further analysis reveals that hydrogen adsorption is governed by the synergistic effects of electrostatic polarization and orbital hybridization. Moreover, calculations on the temperature- and pressure-dependent hydrogen storage behavior show that all hydrogen-adsorbed structures remain stable at room temperature under a pressure of 3.7 MPa. The van't Hoff analysis indicates that the maximum desorption temperature at atmospheric pressure is 316 K, suggesting favorable reversibility under near-ambient conditions. These results establish Li3B2N2 as a promising intrinsic two-dimensional material for high-density and reversible hydrogen storage. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.3390/nano16110654
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        Text: English
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        PageCount: 13
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        Type: general
      – SubjectFull: Two-dimensional materials (Nanotechnology)
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      – SubjectFull: Polarization (Electricity)
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      – SubjectFull: Physisorption
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      – SubjectFull: Clean energy
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      – SubjectFull: Ab-initio calculations
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      – SubjectFull: Orbital hybridization
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      – TitleFull: High-Capacityand Reversible Hydrogen Storage in an Intrinsic Li 3 B 2 N 2 Monolayer.
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            NameFull: Yu, Haichuan
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            NameFull: Chen, Jingyan
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              M: 06
              Text: Jun2026
              Type: published
              Y: 2026
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