DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage

Er, Süleyman; Wijs, G.A. de; Brocks, G.

doi:10.1021/jp9077079

Cited by 148 publications

(80 citation statements)

References 55 publications

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“…The previous research by Brocks et al. has revealed the potential of Li‐doped planar boron sheet in hydrogen storage, which reported a high gravimetric density of 10.7 wt% . However, the experimentally observed borophenes show three main structures (β 12 , χ 3 and striped borophene): the β 12 borophene and χ 3 borophene has planar structure with periodic holes, while striped borophene has buckled structure with anisotropic corrugation .…”

Section: Introductionmentioning

confidence: 99%

Theoretical Predictions on Li-Decorated Borophenes as Promising Hydrogen Storage Materials

Dong

2017

ChemistrySelect

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The experimental realization of two‐dimensional borophene provides attractive alternates for hydrogen storage. In this work, we theoretically investigated the metal binding and hydrogen storage performance of the experimentally observed β12 and χ3 borophene by density functional theory (DFT) calculations. The calculation results on adsorption and diffusion of metal adatoms on β12 and χ3 borophene demonstrate that Li possesses the best adsorption performance on the borophenes, and simultaneous binding of two Li on both sides of borophene leads to stronger binding of Li. For the Li decorated borophenes, up to 5 H2 molecules can be adsorbed around one Li atom, with a moderate average adsorption energy range around 0.40 eV/H2. The maximum gravimetric density of H2 can reach 8.76 wt% for Li decorated β12 borophene and 10.79 wt% for Li decorated χ3 borophene. Our researches predicted the great potential of Li decorated β12 and χ3 brophenes as hydrogen storage materials.

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Section: Introductionmentioning

confidence: 99%

Theoretical Predictions on Li-Decorated Borophenes as Promising Hydrogen Storage Materials

Dong

2017

ChemistrySelect

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“…Hydrogen boride exhibits a hexagonal boron network with bridged hydrogen atoms on the surface which can be used as a reducing agent like NaBH 4 . Besides, the planar borophene has been predicted to store hydrogen upto 10.7 wt% …”

Section: Synthesis Structure and Propertymentioning

confidence: 99%

2D Elemental Nanomaterials Beyond Graphene

2019

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Graphene is a well‐known 2D material with potential applications. In recent years, 2D materials of other elements have come to the fore. These are borophene in group III, silicene, germanene and stanene in group IV and phosphorene, arsenene, antimonene and bismuthene in group V. In this article, we discuss the synthesis, structure and properties of the elemental 2D materials beyond graphene. Of the various elemental 2D materials, borophene, silicene and phosphorene are interesting in terms of stability and properties leading to possible applications. We have described potential applications of other 2D materials as well.

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“…Boron sheets, fullerenes, and nanotubes may be promising hydrogen storage media, since they are also light‐weight. Using first‐principles calculations, the buckyball B 80 coated with various metals M=Li, Na, K, Be, Mg, Ca, Sc, Ti, and V have been investigated for hydrogen storage 25–27. It has been found that Na and Ca appear to be the best candidates for hydrogen storage.…”

Section: Introductionmentioning

confidence: 99%

Boron‐Double‐Ring Sheet, Fullerene, and Nanotubes: Potential Hydrogen Storage Materials

2014

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Similar to carbon-based graphene, fullerenes and carbon nanotubes, boron atoms can form sheets, fullerenes, and nanotubes. Here we investigate several of these novel boron structures all based on the boron double ring within the framework of density functional theory. The boron sheet is found to be metallic and flat in its ground state. The spherical boron cage containing 180 atoms is also stable and has I symmetry. Stable nanotubes are obtained by rolling up the boron sheet, and all are metallic. The hydrogen storage capacity of boron nanostructures is also explored, and it is found that Li-decorated boron sheets and nanotubes are potential candidates for hydrogen storage. For Li-decorated boron sheets, each Li atom can adsorb a maximum of 4 H2 molecules with g(d) =7.892 wt %. The hydrogen gravimetric density increases to g(d) =12.309 wt % for the Li-decorated (0,6) boron nanotube.

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DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage

Cited by 148 publications

References 55 publications

Theoretical Predictions on Li-Decorated Borophenes as Promising Hydrogen Storage Materials

Theoretical Predictions on Li-Decorated Borophenes as Promising Hydrogen Storage Materials

2D Elemental Nanomaterials Beyond Graphene

Boron‐Double‐Ring Sheet, Fullerene, and Nanotubes: Potential Hydrogen Storage Materials

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