Releasing<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mtext>H</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>molecules with a partial pressure difference without the use of temperature

Lee, Hoonkyung; Huang, Bing; Duan, Wenhui; Ihm, Jisoon

doi:10.1103/physrevb.82.085439

Cited by 4 publications

(4 citation statements)

References 27 publications

(55 reference statements)

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“…24 In contrast, the Be atom prefers to be attached to the hexagonal center including B atoms of B-doped fullerenes and binds up to one H 2 molecule. Here, we investigate the question of whether Be atoms are aggregated on a fullerene (C 60 ) and a B-doped fullerene (C 48 BB 12 ) as well as the effects of the aggregation of Be atoms on the adsorption of and two isolated Be atoms adsorbed on the carbon-carbon bond (Figure 1(a)) by 0.10 and 1.58 eV, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…In contrast, when two Be atoms are individually dispersed on a C 48 B 12 B (Figure 1(d) be somewhere in between the two approximations. 24 Next, we examine how four Be atoms are dispersed on a C 60 and a C 48 BB 12 to further understand the tendency for Be aggregation. We find that, similarly to the case of two Be atoms on a C 60 , four aggregated Be atoms on one hexagon of C 60 as displayed in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…[19][20][21][22][23] More recently, it has been found that, similarly to TM-dihydrogen complexes, beryllium atom (Be) with H 2 molecules forms Be-dihydrogen complexes on nanostructures, e.g., fullerenes or carbon nanotubes. 24 It has also been found that the binding mechanism of H 2 molecules on the Be atom comes suggested that Be-dihydrogen complexes may be applicable to a nanostructured hydrogen storage material that operates at room temperature and ambient pressure.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio study of beryllium-decorated fullerenes for hydrogen storage

Lee

Huang

Duan

et al. 2010

Journal of Applied Physics

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We have found that a beryllium (Be) atom on nanostructured materials with H 2 molecules generates a Kubas-like dihydrogen complex [H. Lee et al. arXiv:1002.2247v1 (2010]. Here, we investigate the feasibility of Be-decorated fullerenes for hydrogen storage using ab initio calculations. We find that the aggregation of Be atoms on pristine fullerenes is energetically preferred, resulting in the dissociation of the dihydrogen. In contrast, for boron (B)-doped fullerenes, Be atoms prefer to be individually attached to B sites of the fullerenes, and a maximum of one H 2 molecule binds to each Be atom in a form of dihydrogen with a binding energy of ~0.3 eV. Our results show that individual dispersed Be-decorated B-doped fullerenes can serve as a room-temperature hydrogen storage medium.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ab initio study of beryllium-decorated fullerenes for hydrogen storage

Lee

Huang

Duan

et al. 2010

Journal of Applied Physics

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“…They suggested that not only the size but the shape of the pore should be important, and some ZIF structures could provide better adsorption isotherms than MOFs in terms of the delivery amount. On the other hand, we suggested that a mixture of H 2 and a purging gas, such as NH 3 , would provide a control mechanism that could be an alternative or a complement to temperature as part of the discharging parameters (40).…”

Section: Delivery Amountmentioning

confidence: 99%

Progress on first-principles-based materials design for hydrogen storage

Park

Choi

Hwang

et al. 2012

Proc. Natl. Acad. Sci. U.S.A.

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This article briefly summarizes the research activities in the field of hydrogen storage in sorbent materials and reports our recent works and future directions for the design of such materials. Distinct features of sorption-based hydrogen storage methods are described compared with metal hydrides and complex chemical hydrides. We classify the studies of hydrogen sorbent materials in terms of two key technical issues: (i) constructing stable framework structures with high porosity, and (ii) increasing the binding affinity of hydrogen molecules to surfaces beyond the usual van der Waals interaction. The recent development of reticular chemistry is summarized as a means for addressing the first issue. Theoretical studies focus mainly on the second issue and can be grouped into three classes according to the underlying interaction mechanism: electrostatic interactions based on alkaline cations, Kubas interactions with open transition metals, and orbital interactions involving Ca and other nontransitional metals. Hierarchical computational methods to enable the theoretical predictions are explained, from ab initio studies to molecular dynamics simulations using force field parameters. We also discuss the actual delivery amount of stored hydrogen, which depends on the charging and discharging conditions. The usefulness and practical significance of the hydrogen spillover mechanism in increasing the storage capacity are presented as well. Renewable Energy and the Significance of Hydrogen StorageT he prosperity of modern civilization is inextricably based on energy supply networks (on-grid or off-grid) that deliver petroleum, natural gas, and electricity to residential, public, commercial, and industrial facilities, as well as transport systems. Concerns are growing over the limited availability of natural resources and the environmentally hazardous byproducts of the energy conversion process, such as greenhouse gases. From this perspective, renewable energy harvesting technologies based on natural energy flows, including solar power, wind power, geothermal energy, and tidal energy, are increasingly gaining momentum. The storage of the harvested energy remains a fundamentally important factor for the utilization of the renewable energy because the sources of the renewable energy usually undergo significant spatial and temporal variations (1). The issue of hydrogen storage can be understood in this context. Among chemical fuels, pure hydrogen (i.e., in the gas form) has the highest mass density but the poorest volumetric density (2, 3). As a result, hydrogen storage research traces a long history of studies toward the reversible condensation of hydrogen into a limited volume using lightweight devices. In recent decades a globally recognized objective is the development of a stored hydrogen carrier that can power vehicles through fuel cells (or, perhaps, combustion engines). For example, the guideline published by the US Department of Energy states that, for a commercially competitive vehicle, hydrogen storage systems ne...

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Gated MoSi2N4 monolayer as a highly efficient nanosensor towards selected common pollutants

Lee,

Kim

et al. 2023

FlatChem

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ReleasingH2molecules with a partial pressure difference without the use of temperature

Cited by 4 publications

References 27 publications

Ab initio study of beryllium-decorated fullerenes for hydrogen storage

Ab initio study of beryllium-decorated fullerenes for hydrogen storage

Progress on first-principles-based materials design for hydrogen storage

Gated MoSi2N4 monolayer as a highly efficient nanosensor towards selected common pollutants

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