B12@Mg20Al12 core-shell molecule: A candidate for high-capacity hydrogen storage material

Guo, Jingjing; Zhao, Hui-Yan; Ai, Ling-Yan; Wang, Jing; Liu, Ying

doi:10.1016/j.ijhydene.2019.09.080

Cited by 7 publications

(5 citation statements)

References 37 publications

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“…To test the thermal stability of B 12 @Ca 14 -75 H 2 configuration, the Van't Hoff equation is used to estimate the average desorption temperature T d [36,56]. Here, T d was calculated using T E k S R P ln ,…”

Section: Resultsmentioning

confidence: 99%

DFT study of efficient hydrogen storage on B₁₂@Ca₁₄ cage

et al. 2023

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Hydrogen, as a zero-carbon energy carrier, has attracted considerable attention of scientific community. Therefore, the development of hydrogen storage materials has always been a hot topic in research. Currently, there have been numerous researches on hydrogen storage performance of boron nanostructures decorated by alkaline-earth atoms. Here based on first-principles calculations, a core-shell D 2h B12@Ca14 structure with high symmetry has been proposed. Surprisingly, 14 Ca atoms in the metal shell of D 2h B12@Ca14 structure can form a good package for B12 core without aggregation, thus forming a novel hydrogen storage material with all-metal atomic shell, which also provides a new idea for the research of hydrogen storage materials. Molecular dynamics simulation and vibration frequency analysis have been revealed the thermodynamic and kinetic stability of B12@Ca14 structure. The analysis of binary system illustrates that the structure can be used as a building block for nano-assembly. For the hydrogen storage performance of the structure, the research results show that D 2h B12@Ca14 structure can adsorb about 75 H2 molecules, with a high hydrogen storage mass density of 18.0 wt%. What’s more, non-covalent interaction analysis verifies that H2 molecules are adsorbed by weak interactions.

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Section: Resultsmentioning

confidence: 99%

DFT study of efficient hydrogen storage on B₁₂@Ca₁₄ cage

et al. 2023

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“…Hongo et al [98] produced Mg2Ni intermetallic compounds with various microstructures through different processing Here, the icosahedral B 12 structure (pink) is selected as the core structure, then each B atom connects with an Al atom (purple), forming a stable core-shell framework. The Mg atoms (cyan) are selected to decorate the B 12 Al 12 framework, forming the core-shell structure of B 12 @Mg 20 Al 12 [95].…”

Section: Interface Engineering In Nanomaterialsmentioning

confidence: 99%

“…The design of core-shell nanostructures with engineered interfaces is also an effective strategy to enhance the hydrogen storage properties of nanomaterials [ 95 ]. By carefully selecting the core and shell materials and controlling the interfacial structures, it is possible to achieve enhanced hydrogen storage capacity, improved kinetics, and better cycling stability.…”

Section: Surface and Interface Engineering Strategies For Nanomaterialsmentioning

confidence: 99%

“…By carefully selecting the core and shell materials and controlling the interfacial structures, it is possible to achieve enhanced hydrogen storage capacity, improved kinetics, and better cycling stability. Guo et al [ 95 ] proposed a stable B 12 -containing icosahedral core-shell structure, B 12 @Mg 20 Al 12 , based on first-principles density functional theory ( Figure 4 b). Calculations showed that B 12 @Mg 20 Al 12 could adsorb up to 146 hydrogen molecules, exhibiting a double-shell distribution and a hydrogen capacity of up to 23.7 wt.%, making it a promising material for high-capacity hydrogen storage.…”

Section: Surface and Interface Engineering Strategies For Nanomaterialsmentioning

confidence: 99%

“…(a) The 3 × 1 supercell of the graphene-(Li 5 H 2 ) 3 structure [94]; (b) The construction of the core-cell structure of B 12 @Mg 20 Al 12 .Here, the icosahedral B 12 structure (pink) is selected as the core structure, then each B atom connects with an Al atom (purple), forming a stable core-shell framework. The Mg atoms (cyan) are selected to decorate the B 12 Al 12 framework, forming the core-shell structure of B 12 @Mg 20 Al 12[95].…”

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Advances and Prospects of Nanomaterials for Solid-State Hydrogen Storage

Xu,

Li,

Gao

et al. 2024

Nanomaterials

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Hydrogen energy, known for its high energy density, environmental friendliness, and renewability, stands out as a promising alternative to fossil fuels. However, its broader application is limited by the challenge of efficient and safe storage. In this context, solid-state hydrogen storage using nanomaterials has emerged as a viable solution to the drawbacks of traditional storage methods. This comprehensive review delves into the recent advancements in nanomaterials for solid-state hydrogen storage, elucidating the fundamental principles and mechanisms, highlighting significant material systems, and exploring the strategies of surface and interface engineering alongside catalytic enhancement. We also address the primary challenges and provide future perspectives on the development of nanomaterial-based hydrogen storage technologies. Key discussions include the role of nanomaterial size effects, surface modifications, nanocomposites, and nanocatalysts in optimizing storage performance.

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