Hydrogen storage on lithium decorated zeolite templated carbon, DFT study

Isidro-Ortega, Frank J.; Pacheco-Sánchez, J. H.; Desales-Guzmán, Luis A.

doi:10.1016/j.ijhydene.2017.10.098

Cited by 58 publications

(14 citation statements)

References 45 publications

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“…Figure 1(a) schematically shows the geometry optimization of carbyne C 12 -ring, which corresponds to polyyne type used in this research. Second, we studied the case of a single Ca atom adsorbed to the carbyne surface separated at 2.48Å and we analyze the stability of Ca-carbyne complex by evaluating the binding energy of Ca atom to the carbon ring from the following expression [6,15,16,23]:…”

Section: Resultsmentioning

confidence: 99%

“…We calculate the average energy of nH 2 molecules adsorbed on CaC 12 complex using the Eq. (2) [6,15,16,23]…”

Section: Resultsmentioning

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%

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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: Resultsmentioning

confidence: 99%

“…We calculate the average energy of nH 2 molecules adsorbed on CaC 12 complex using the Eq. (2) [6,15,16,23]…”

Section: Resultsmentioning

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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“…Also taking the Sc-C 39 H 15 system as an example, the average adsorption energy of three H 2 molecules at A3, A4 and A10 sites are 0.463, 0.454 and 0.354 eV respectively, and for six H 2 molecules are 0.301, 0.271 and 0.221 eV respectively. The average adsorption energy of H 2 molecules at A3, A4 and A10 sites of the transition metal doped ZTC varies in 0.25~0.63 eV, which belong to physical adsorption and are significantly higher than the recently reported hydrogen adsorption energy range of 0.17~0.24 eV for the ZTC doped with lithium at the A4 site [15]. It is reasonably suggested that transition metals such as Sc, Ti and V can be effectively doped in ZTC to improve the hydrogen storage performance.…”

Section: Discussionmentioning

confidence: 55%

“…Furthermore, the intrinsic cation distribution in zeolites makes it feasible to improve hydrogen storage capability by decorating metal atoms in ZTC, to meet the technical requirements of safe and reliable hydrogen storage with small volume, lightweight, low cost and low density [13,14]. Recently, the density functional (DFT) study on hydrogen storage of lithium modified ZTC has been reported in high interest, in which the lithium atoms are utilized to modify the convex surface of ZTC carbon nanostructures so that this doping structure can be efficiently used as a hydrogen storage medium [15]. Because of the evident difference in electronic structure between transition metal and lithium atoms, especially for the unsaturated d-orbital electrons of transition metal atom which can produce a stronger force similar to coordinating bond than main group metal, it is reasonably suggested that the hydrogen storage performance of ZTC being doped with transition metal atoms will be improved more obviously compared with main-group metal.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on Hydrogen Storage Performance of Transition Metal-Doped Zeolite Template Carbon

Han

Sun

et al. 2019

Crystals

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The hydrogen adsorption characteristics and mechanism of transition metal-doped zeolite template carbon (ZTC) as a novel porous material are studied by theoretical calculations employing first-principle all-electron atomic orbital method based on density functional theory. The stability of transition metal atoms (Sc, Ti, and V) decorated on zeolite template carbon is investigated by calculating the absorption binding energy. The adsorption configurations of the doped metal atom and adsorbed hydrogen are obtained from the energy functional minimization of first-principles calculations. The underlying mechanism for improving hydrogen storage performance of ZTC by doping transition metal atoms are explored through analyzing charge/spin populations of metal atoms in combination with the calculated results of hydrogen adsorption quantity and binding energy. To improve the hydrogen storage capability, the Sc, Ti, and V are individually introduced into the ZTC model according to the triplex axisymmetry. The hydrogen storage properties of ZTC decorated with different metal atoms are characterized by the adsorption energy and structure of several hydrogen atoms. The more energetically stable complex system with higher binding energy and adsorbing distance of hydrogen than lithium-doped ZTC can be achieved by doping Sc, Ti, V atoms in ZTC, which is expected to fulfill the substantial safe hydrogen storage by increasing hydrogen capacity with multi-sites doping of transition metal atoms. The present investigation provides a theoretical basis and predictions for the following experimental research and design of porous materials for hydrogen storage.

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Enhanced H₂ storage in silicene through lithium decoration and single vacancy and Stone‐Wales defects: A density functional theory investigation

Seth,

Gattu,

Sai Srinivasan

et al. 2024

Energy Storage

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Defect engineering and metal decoration onto 2‐D materials have gained major attention as a means of creating viable hydrogen storage materials. This Density Functional Theory (DFT) based study presents lithium decorated single vacancy (SV) and Stone‐Wales (SW) defective silicene as a viable media for storing hydrogen via physisorption. Introducing defects increases the Li adatom's binding energy from −2.36 eV in pristine silicene to −3.44 and −2.73 eV in SV and SW silicene, respectively, preventing Li adatom clustering. The presence of defects and Li adatom further aid hydrogen adsorption onto the substrates with binding energies present between the US‐DOE set range of −0.2 to −0.7 eV/H2 with the highest binding energy measured to be −0.389 eV/H2. The enhanced H2 binding energies are a result of a combined contribution of the Li(p) and Li(s) orbitals with the H(s) orbital with an indirect electronic transfer from the silicene substrate to the Li adatom. Upon double side Li decoration, both the Li‐decorated defective systems were able to effectively store multiple H2 molecules up to 28 H2 with the highest gravimetric density being 5.97 wt%. Ab Initio molecular dynamic simulations conducted at 300 K and 310 K confirm the stability of the Li adatom as well as the adsorbed H2 molecules at room temperature and establish the viability of these systems as effective, high gravimetric density, physisorption‐based hydrogen storage media.

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Hydrogen storage on lithium decorated zeolite templated carbon, DFT study

Cited by 58 publications

References 45 publications

Modelling carbyne C12-ring calcium decorated for hydrogen storage

Modelling carbyne C12-ring calcium decorated for hydrogen storage

First-Principles Study on Hydrogen Storage Performance of Transition Metal-Doped Zeolite Template Carbon

Enhanced H₂ storage in silicene through lithium decoration and single vacancy and Stone‐Wales defects: A density functional theory investigation

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Hydrogen storage on lithium decorated zeolite templated carbon, DFT study

Cited by 58 publications

References 45 publications

Modelling carbyne C12-ring calcium decorated for hydrogen storage

Modelling carbyne C12-ring calcium decorated for hydrogen storage

First-Principles Study on Hydrogen Storage Performance of Transition Metal-Doped Zeolite Template Carbon

Enhanced H2 storage in silicene through lithium decoration and single vacancy and Stone‐Wales defects: A density functional theory investigation

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Enhanced H₂ storage in silicene through lithium decoration and single vacancy and Stone‐Wales defects: A density functional theory investigation