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240524s2024 xx |||||o 00| ||eng c |
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|a 10.1021/acs.langmuir.4c00779
|2 doi
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|a eng
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| 100 |
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|a Chen, Xihao
|e verfasserin
|4 aut
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|a Computational Investigation of a Reversible Energy Storage Medium in g-B5N3 Decorated by Lithium
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|c 2024
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 04.06.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Graphene-like materials in two dimensions hold great promise for energy storage and transformation applications owing to their distinctive features, such as lightweight composition, porous geometry, etc. Among these materials, a recently discovered unit known as g-B5N3 has demonstrated high performance in energy storage and transformation. In our efforts to enhance its applicability in adsorbing energy gases, we propose a novel composite structure by decorating Li atoms on the surface of pristine g-B5N3. The electronic properties of this composite have been comprehensively investigated using a first-principles method. Our findings reveal that the added Li atoms can be securely anchored on the g-B5N3 with an adsorption energy of -3.01 eV. Furthermore, the Li atom transfers its partial 2s electrons to the g-B5N3, exhibiting considerable electropositivity. These metallic sites effectively polarize the adsorbed H2 molecules, enhancing the mutual electrostatic interactions. Each primitive cell of Li-doped g-B5N3 can adsorb up to 13 H2 molecules, resulting in a storage capacity up to 6.3 wt %. This capacity significantly surpasses the goal of 4.5 wt % set by the U.S. Department of Energy. Furthermore, the typical adsorption energy of -0.209 eV per molecule of H2 aligns with the energy range suitable for reversible hydrogen storage. This study underscores the potential of Li-doped g-B5N3 for energy gas adsorption, shedding light on further advancements in this field
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|a Journal Article
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|a Zhang, Liang
|e verfasserin
|4 aut
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| 700 |
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|a Jia, Huaijie
|e verfasserin
|4 aut
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| 700 |
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|a Gao, Peng
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1985
|g 40(2024), 22 vom: 04. Juni, Seite 11582-11589
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnas
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| 773 |
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|g volume:40
|g year:2024
|g number:22
|g day:04
|g month:06
|g pages:11582-11589
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|u http://dx.doi.org/10.1021/acs.langmuir.4c00779
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