A first principle study of hydrogen storage in titanium-doped small carbon clusters (C2nTin, n = 2–6)

Sahoo, Rakesh K.; Ray, Shakti S.; Sahu, Sridhar

doi:10.1007/s11224-020-01692-9

Cited by 12 publications

(5 citation statements)

References 60 publications

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“…The first category involves hydrogen storage via relatively weak van der Waals bonding and electrostatic interactions, − whereas the latter category involves a chemical bonding mechanism. − Hydrogen adsorption materials must meet certain requirements such as (i) efficient reversibility, (ii) fast H 2 -kinetics, and (iii) high adsorption capacity. , The U.S. Department of Energy (DoE) has set a target of 5.5 wt % hydrogen storage for H 2 -powered mobile or stationary applications . Also, for the adsorptive storage of H 2 , the ideal adsorption energy should be in the range of [−0.15; −0.60 eV/H 2 ] at ambient temperature for suitable storage/release processes. , …”

Section: Introductionmentioning

confidence: 99%

“…22 Also, for the adsorptive storage of H 2 , the ideal adsorption energy should be in the range of [−0.15; −0.60 eV/H 2 ] at ambient temperature for suitable storage/ release processes. 23,24 Based on the above criteria, porous carbon nanomaterials may be considered potential candidates for onboard H 2 storage due to their large specific surface area, cost-effectiveness, and porosity. For example, active carbon could hold up to 5.0 wt % at a low temperature of ∼77 K and a pressure of 70 MPa, as reported by de la Casa-Lillo et al 25 A molecular dynamicsbased comparative study for hydrogen storage properties of four-layer graphene monolayers with an interlayer spacing of 1.4 nm was performed by Wu et al They pointed out a gravimetric density of up to 10 wt %.…”

Section: Introductionmentioning

confidence: 99%

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Tuning Hydrogen Storage Properties of Li- and Na-Decorated 3D Carbon-Honeycomb through a Physisorption Process

et al. 2023

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Understanding the adsorption, desorption, and diffusion of hydrogen within a three-dimensional carbon-honeycomb (C-h) is crucial in order to use it for efficient reversible H 2 storage. By employing dispersion-corrected density functional theory (DFT-D2), this study investigates the suitability of lithium and sodium decorations on a C-h structure for H 2 affinity by polarization mechanisms. We showed that Li-and Na-decorated C-h adsorbed the hydrogen molecule with adsorption energy at least 2 times stronger than that of the pure C-h (−0.135 eV per H 2 ). At saturation, a total of 22 and 20 H 2 molecules were adsorbed around

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Tuning Hydrogen Storage Properties of Li- and Na-Decorated 3D Carbon-Honeycomb through a Physisorption Process

et al. 2023

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“…25 It has been reported that the H 2 interaction strength and the desorption temperature can be tuned by integrating pure carbon substrates with alkali metal (AM) (Li, Na, and K), alkali earth metals (Be, Mg, Ca), and transition metals (TM) (Sc, Ti, V, Y.). [26][27][28] Numerous theoretical investigations showed that integrating AMs and TMs with the carbon/borane substrates can bind H 2 molecules via charge polarization and the Kubas mechanism. 29,30 The metallic atom-decorated fullerenes were first explored to investigate the impact of metal integration on pure carbon substrates.…”

Section: Introductionmentioning

confidence: 99%

Reversible hydrogen storage in Li‐functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest

Sahoo

Sahu

2023

Energy Storage

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In this work, we have studied the H2 adsorption‐desorption properties and storage capacities of [2,2,2]paracyclophane (PCP222) functionalized with Li atoms, using dispersion‐corrected density functional theory and molecular dynamic simulation. The Li atom was found to bond strongly with the benzene ring of PCP222 via Dewar interaction. Subsequently, the calculation of the diffusion energy barrier revealed a significantly high energy barrier of 1.38 eV, preventing the Li clustering on PCP222. The host material, PCP222‐3Li, adsorbed up to 15H2 molecules via charge polarization mechanism with an average adsorption energy of 0.145 eV/5H2, suggesting physisorption type of adsorption. The PCP222 functionalized with three Li atoms showed a maximum hydrogen uptake capacity of up to 8.32 wt%, which was fairly above the US‐DOE criterion. The practical H2 storage estimation revealed that the PCP222‐3Li desorbed 100% of adsorbed H2 molecules at the temperature range of 260 K to 300 K and pressure range of 1 bar to 10 bar. The maximum H2 desorption temperature estimated by the Vant‐Hoff relation was found to be 219 K and 266 K at 1 bar and 5 bar, respectively. The ADMP molecular dynamics simulations assured the reversibility of adsorbed H2 and the structural integrity of the host material at sufficiently above the desorption temperature (300 K and 500 K). Therefore, the Li‐functionalized PCP222 can be considered as a thermodynamically viable and potentially reversible H2 storage material below room temperature.

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“…According to Vehvilainen et al, the curvature effect of small fullerene enhanced the hydrogen adsorption; however, the estimated hydrogen adsorption energies were still significantly below the target of US‐DOE 25 . One viable approach proposed to improve the storage capacity is to integrate the pure carbon substrates with other metal atoms such as alkali metal (AM), 26‐28 alkaline earth, 29,30 or transition metal (TM) atoms 31‐33 . Extensive theoretical studies demonstrated that the addition of positive ions to AMs and TMs on carbon nanostructures could adsorb hydrogen molecules via charge polarization and Kubas interaction 34,35 .…”

Section: Introductionmentioning

confidence: 99%

“…25 One viable approach proposed to improve the storage capacity is to integrate the pure carbon substrates with other metal atoms such as alkali metal (AM), [26][27][28] alkaline earth, 29,30 or transition metal (TM) atoms. [31][32][33] Extensive theoretical studies demonstrated that the addition of positive ions to AMs and TMs on carbon nanostructures could adsorb hydrogen molecules via charge polarization and Kubas interaction. 34,35 For instance, Rao et al showed that a cationic Li could hold a total of 6H 2 with an adsorption energy of 0.202 eV/H 2.…”

Section: Introductionmentioning

confidence: 99%

Reversible hydrogen storage capacity of Li and Sc doped novel C ₈ N ₈ cage: Insights from density functional theory

Sahoo

Sahu

2022

Intl J of Energy Research

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Summary In this work, we designed and addressed the hydrogen storage capacities of Li and Sc doped novel C8N8 cages using dispersion corrected density functional theory (DFT‐D3). The stabilities of C8N8Li2 and C8N8Sc2 cages were confirmed by chemical hardness, HOMO‐LUMO gaps, and molecular dynamic simulations. Both C8N8Li2 and C8N8Sc2 could adsorb 5H2 molecules with an average hydrogen adsorption energy of 0.187 and 0.291 eV/H2, keeping the original structure intact. The H2 molecules interacted with the Li/Sc via Niu‐Rao‐Jena and Kubas type interactions, and the charge re‐distribution in H2 molecules in C8N8Li2‐nH2 and C8N8Sc2‐nH2 showed that H2 molecules were adsorbed in a quasi‐molecular fashion. The molecular dynamics simulation revealed the thermal stability and structural integrity of Li and Sc decorated C8N8 cages at a relatively high temperature of 400 K, and at 300 K most of the H2 molecules were desorbed from the host material, keeping their initial structure intact, which confirmed their reversibility. The practical H2 storage capacities of C8N8Li2 and C8N8Sc2 cages at temperature and pressure ranges of 40 to 160 K, 40 to 180 K, and 10 to 60 bar were found to be 8.32 wt%, and 6.33 wt%, which were fairly above the target of US‐DOE (5.5 wt% by 2025). At the temperature and pressure range of 220 to 280 K and 30 to 60 bar, the gravimetric density of both the cages was approximately 5.5 wt%. Hence, the newly designed C8N8Li2 and C8N8Sc2 cages can be considered as potential candidates for reversible hydrogen storage systems.

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A first principle study of hydrogen storage in titanium-doped small carbon clusters (C2nTin, n = 2–6)

Cited by 12 publications

References 60 publications

Tuning Hydrogen Storage Properties of Li- and Na-Decorated 3D Carbon-Honeycomb through a Physisorption Process

Tuning Hydrogen Storage Properties of Li- and Na-Decorated 3D Carbon-Honeycomb through a Physisorption Process

Reversible hydrogen storage in Li‐functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest

Reversible hydrogen storage capacity of Li and Sc doped novel C ₈ N ₈ cage: Insights from density functional theory

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A first principle study of hydrogen storage in titanium-doped small carbon clusters (C2nTin, n = 2–6)

Cited by 12 publications

References 60 publications

Tuning Hydrogen Storage Properties of Li- and Na-Decorated 3D Carbon-Honeycomb through a Physisorption Process

Tuning Hydrogen Storage Properties of Li- and Na-Decorated 3D Carbon-Honeycomb through a Physisorption Process

Reversible hydrogen storage in Li‐functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest

Reversible hydrogen storage capacity of Li and Sc doped novel C 8 N 8 cage: Insights from density functional theory

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Reversible hydrogen storage capacity of Li and Sc doped novel C ₈ N ₈ cage: Insights from density functional theory