Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms

Tokarev, Andrey; Авдеенков, А. В.; Langmi, Henrietta W.; Bessarabov, Dmitri

doi:10.1002/er.3268

Cited by 23 publications

(8 citation statements)

References 25 publications

(35 reference statements)

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“…Computer analyses show that the use of copper for the double-sided decoration of such graphene sheets allowed to obtain a gravimetric capacity for hydrogen sorption at the level of 4.2 wt.%. Graphene + Al 10.5 [104] Graphene + Si 15 [105] Graphene + Li 12 [80] Graphene + Ti 6.3 [93] Graphene + V 4.6 [106] Graphene + Ca 7.7 [107] Graphene + Y 5.8 [108] Boron-doped graphene + K 22,0 [109] Boron-doped graphene + Ca 8.0 [110] Boron-doped graphene + Sc 7.0 [101] Nitrogen-doped graphene + Pb 4.3 [103] Ψ-Graphene + Ti 13.1 [111] The purpose of research on hydrogen storage in graphene structures is undoubtedly the broadly understood good of our planet's humanity and ecology. Interestingly, among the proposed approaches to use graphene for H 2 storage, you can find those that are also green at the stage of planning the experiment.…”

Section: Plane Graphene and Its Decorated Derivativesmentioning

confidence: 99%

Emerging Technology for a Green, Sustainable Energy-Promising Materials for Hydrogen Storage, from Nanotubes to Graphene—A Review

Jastrzębski

Kula

2021

Materials

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The energetic and climate crises should pose a challenge for scientists in finding solutions in the field of renewable, green energy sources. Throughout more than two decades, the search for new opportunities in the energy industry made it possible to observe the potential use of hydrogen as an energy source. One of the greatest challenges faced by scientists for the sake of its use as an energy source is designing safe, usable, reliable, and effective forms of hydrogen storage. Moreover, the manner in which hydrogen is to be stored is closely dependent on the potential use of this source of green energy. In stationary use, the aim is to achieve high volumetric density of the container. However, from the point of view of mobile applications, an extremely important aspect is the storage of hydrogen, using lightweight tanks of relatively high density. That is why, a focus of scientists has been put on the use of carbon-based materials and graphene as a perspective solution in the field of H2 storage. This review focuses on the comparison of different methods for hydrogen storage, mainly based on the carbon-based materials and focuses on efficiently using graphene and its different forms to serve a purpose in the future H2-based economy.

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Section: Plane Graphene and Its Decorated Derivativesmentioning

confidence: 99%

Emerging Technology for a Green, Sustainable Energy-Promising Materials for Hydrogen Storage, from Nanotubes to Graphene—A Review

Jastrzębski

Kula

2021

Materials

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“…Substitutional doping of heteroatom in the organic substrate can solve the metal clustering issue. Carbon materials with metal doping and boron substitution have been suggested for hydrogen storage 26‐34 . Li/Be/Sc doped pentalene complexes with boron substitution have been studied earlier for molecular hydrogen adsorption 26,27 .…”

Section: Introductionmentioning

confidence: 99%

Hydrogen adsorption on metal‐functionalized benzene and B‐substituted benzene

2021

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Summary Hydrogen storage properties of metal doped benzene complexes vary with positions of boron atom substitution in a benzene ring at MP2/6‐311++g(d,p) level. Two carbon atoms of a benzene (C6H6) ring positioned at 1‐2, 1‐3 and 1‐4 are replaced by two boron atoms and the structures named as BB1‐2, BB1‐3 and BB1‐4, respectively. Further, pristine as well as boron substituted benzene complexes are decorated with Li, Be,Ti and Ca atoms. C6H6Li, BB1‐2Li, BB1‐3Li and BB1‐4Li complexes can interact with three, three, two and three H2 molecules, respectively, with 6.64, 6.82, 4.65 and 6.82 wt% H2 uptake capacities. Only one H2 molecule gets adsorbed on each C6H6Be, BB1‐2Be, BB1‐3Be and BB1‐4Be complexes with respective H2 uptake capacity of 2.26, 2.32, 2.32 and 2.32 wt%. One additional hydrogen molecule gets adsorbed on Ti(Ca) decorated boron substituted benzene than C6H6Ti(C6H6Ca) with respective H2 uptake capacity 7.54(7.98) and 6.02(9.46) wt%. Electron density of metal atom gets altered significantly after adsorption of H2 molecules. The averaged H2 adsorption energies with Gibbs free energy correction ΔEG are found to be negative for all Li‐ and Ca‐doped complexes indicates thermodynamically unfavorable H2 adsorption where ΔEG values are positive for all Ti‐ and Be‐doped complexes at room temperature indicating thermodynamically favorable H2 adsorption. Interaction between H2 molecules and Be‐ as well as Ti‐doped complexes is found to be stronger than Li‐ and Ca‐doped complexes. Be‐doped complexes considered do not satisfy the target set by DOE regarding H2 uptake capacity. Boron substitution improves molecular hydrogen uptake of Benzene‐Ti complex by 1.52 wt% and satisfy the target set by DOE. C6H6Li, BB1‐2Li, BB1‐3Li and BB1‐4Li complexes cannot be used for hydrogen storage since hydrogen adsorption on these complexes is endothermic. Ti‐doped boron substituted complexes are found to more promising H2 storage material because of their higher H2 uptake capacity as well as their strong interaction with adsorbed hydrogen molecules than Li‐, Be‐ and Ca‐doped complexes.

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“…The first method is a non-metal atom such as B, N etc. doped graphene [25,26,27,28]. Since the B atom has an empty p orbit, it can be used as an electron acceptor to obtain the electrons of other modified atoms, enhancing the adsorption energy of the modified atom [29].…”

Section: Introductionmentioning

confidence: 99%

Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage

et al. 2019

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The hydrogen storage properties of the Scandium (Sc) atom modified Boron (B) doped porous graphene (PG) system were studied based on the density functional theory (DFT). For a single Sc atom, the most stable adsorption position on B-PG is the boron-carbon hexagon center after doping with the B atom. The corresponding adsorption energy of Sc atoms was −4.004 eV. Meanwhile, five H2 molecules could be adsorbed around a Sc atom with the average adsorption energy of −0.515 eV/H2. Analyzing the density of states (DOS) and the charge population of the system, the adsorption of H2 molecules in Sc-B/PG system is mainly attributed to an orbital interaction between H and Sc atoms. For the H2 adsorption, the Coulomb attraction between H2 molecules (negatively charged) and Sc atoms (positively charged) also played a critical role. The largest hydrogen storage capacity structure was two Sc atoms located at two sides of the boron-carbon hexagon center in the Sc-B/PG system. Notably, the theoretical hydrogen storage capacity was 9.13 wt.% with an average adsorption energy of −0.225 eV/H2. B doped PG prevents the Sc atom aggregating and improves the hydrogen storage effectively because it can increase the adsorption energy of the Sc atom and H2 molecule.

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Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms

Cited by 23 publications

References 25 publications

Emerging Technology for a Green, Sustainable Energy-Promising Materials for Hydrogen Storage, from Nanotubes to Graphene—A Review

Emerging Technology for a Green, Sustainable Energy-Promising Materials for Hydrogen Storage, from Nanotubes to Graphene—A Review

Hydrogen adsorption on metal‐functionalized benzene and B‐substituted benzene

Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage

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