Improved hydrogen storage in Ca-decorated boron heterofullerenes: a theoretical study

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

doi:10.1039/c4ta06818a

Cited by 33 publications

(31 citation statements)

References 61 publications

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“…Hydrogen has attracted much attention as a promising clean energy source that could one day replace fossil fuels to combat global warming [1][2][3][4][5]. One of the biggest challenges to reach that goal is the high-density hydrogen storage, to perform reversible hydrogen charging cycles at ambient conditions for automotive onboard applications [2,4,5].…”

Section: Introductionmentioning

confidence: 99%

“…A desired storage system must have a high gravimetric density (4.5 to 6.5 wt %) at moderate pressure, and should operate at delivery temperatures between -40 to 85 • C, goal suggested by US Department of Energy (DOE) for the year 2020 [3,6,7]. In the past few decades, the carbon-based nanostructure materials, including nanotubes [8][9][10][11], fullerenes [8,[11][12] and graphenes [8,13] were expected to be the promising candidate materials for hydrogen storage because of their high surface/volume ratios and high degree of reactivity between carbon and hydrogen [14].…”

Section: Introductionmentioning

confidence: 99%

“…In recent years, several first theoretical studies have been made to improve the hydrogen storage capacity of these carbon-based nanostructure materials by decorating atoms that can be transition metals (TM), alkaline metals (AM) or alkaline earth metals (AEM) [2,3,[14][15][16][17][18][19][20][21][22][23][24][25]. Each TM (Sc, Ti) [18] or AEM (Ca) [2,15,21] atom can bind up to six hydrogen molecules per metal atom with a binding energy of ∼ 0.2 − 0.6 eV [14,15,17].…”

Section: Introductionmentioning

confidence: 99%

“…However, a disadvantage shown by TM over AEM is that they have adsorption energies much larger than required, so not all hydrogen molecules might be adsorbed with the same energy since the first hydrogen molecules are strongly chemisorbed in atomic form, and the subsequent are physisorbed in molecular form [2,3,14,15]. This means that the total storage capacity cannot be carried out at a single operating temperature.…”

Section: Introductionmentioning

confidence: 99%

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Modelling carbyne C12-ring calcium decorated for hydrogen storage

et al. 2018

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We computationally investigate the hydrogen storage properties of C12 carbyne structure decorated with one and up to six calcium (Ca) atoms adsorbed to outer surface. The calculations are carried out by density functional theory DFT with the generalized gradient approximation PW91 (Perdew and Wang) as implemented in the modeling and simulation Materials Studio software. Dmol3 is used to calculate, total energies, charge density HOMO-LUMO and Mulliken population analysis. Based on these results, up to six H2 molecules per Ca atom can be physisorbed with an average binding energy of 0.1272 eV per H2 molecule. The study is extended to a system with six calcium atoms, which can adsorb up to 36 H2 molecules. This leads to 15.87 weight percentage (wt %) for the gravimetric hydrogen storage capacity. According to these results, the calcium-coated carbyne C12 structure is a good candidate for hydrogen storage with application to fuel cells.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Modelling carbyne C12-ring calcium decorated for hydrogen storage

et al. 2018

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“…Moreover, Ca occurs abundantly in nature and hence it is relatively cheaper than other metals. Many carbon-based nanostructures decorated with Ca atoms are reported as hydrogen storage system but adsorption energy of H 2 molecules is not sufficient enough in such systems [18][19][20]. Although, by creating defects and by doping carbon structures with boron do facilitate hydrogen adsorption but to form such defects require large energies and concentration of impurity is also limited.…”

Section: Introductionmentioning

confidence: 99%

DFT Study of Ca-adsorbed MoS2 Monolayer for Hydrogen Storage Application

Sharma

2021

Advanced Materials Proceedings

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Surface metal adsorption on 2D structures is demonstrated to be an effective tool for improving hydrogen storage capacity. In the current work, the behavior of Ca atom adsorption on monolayer MoS 2 is studied and subsequently its hydrogen storage capacity is investigated computationally using van der Waals (vdW) revised Density Functional Theory. It is found that the Ca binds strongly with the MoS 2 monolayer without being clustered, leading to high hydrogen storage capacity. It is further shown that five hydrogen molecules to each Ca atom can be adsorbed with the average adsorption energy of 0.23eV per hydrogen molecule, indicating it to be a good choice for reversible adsorption/desorption of H 2 molecules at ambient conditions. It is revealed that hybridizations between s orbitals of H 2 and p orbitals of S are also responsible for adsorption mechanism, along with coulomb interactions. It is demonstrated that a steady and uniform high Ca coverage can be achieved without clustering and with enhanced binding energy which can be used as high hydrogen capacity storage system. Copyright

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Borophene and Boron Fullerene Materials in Hydrogen Storage: Opportunities and Challenges

et al. 2020

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Two‐dimensional materials have led to a leap forward in materials science research, especially in the fields of energy conversion and storage. Borophene and its spherical counterpart boron fullerene represent emerging materials that have attracted much attention in the whole area of advanced energy materials and technologies. Owing to their prominent features, such as electronic environment and geometry, borophene and boron fullerene have been used in versatile applications, such as supercapacitors, superconductors, anode materials for photochemical water splitting, and biosensors. Herein, one of the most promising applications/areas of hydrogen storage is discussed. Boron fullerenes have been considered and discussed for hydrogen‐storage applications, and recently borophene was also included in the list of materials with promising hydrogen‐storage properties. Studies focus mainly on doped borophene systems over pristine borophene due to enhanced features available upon decoration with metal atoms. This Review introduces very recent progress and novel paradigms with respect to both borophene derivatives and boron fullerene based systems reported for hydrogen storage, with a focus on the synthesis, physiochemical properties, hydrogen‐storage mechanism, and practical applications.

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Improved hydrogen storage in Ca-decorated boron heterofullerenes: a theoretical study

Abstract: Using first principles calculations we predicted new molecular based hydrogen storage systems, which are composed of abundant elements, with interesting thermodynamics.

Cited by 33 publications

References 61 publications

Modelling carbyne C12-ring calcium decorated for hydrogen storage

Modelling carbyne C12-ring calcium decorated for hydrogen storage

DFT Study of Ca-adsorbed MoS2 Monolayer for Hydrogen Storage Application

Borophene and Boron Fullerene Materials in Hydrogen Storage: Opportunities and Challenges

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