Reversible hydrogen adsorption in Ti‐functionalized porous holey graphyne: Insights from first‐principles calculation

Dewangan, Juhee; Mahamiya, Vikram; Shukla, Alok; Chakraborty, Brahmananda

doi:10.1002/est2.391

Cited by 11 publications

(3 citation statements)

References 93 publications

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“…Up to the adsorption of 4H 2 molecules onto each metal atom, the Li/Sc‐H 2 distances lie in the range of 2.06 to 3.5 Å with an average distance of 2.67 Å (Table 1). On addition of the fifth H 2 to C 8 N 8 Li 2 (Figure 2) and C 8 N 8 Sc 2 (Figure 3), the distance between the Li/Sc and fifth H 2 increases to 4.4/4.1 Å, which is well in accordance with the earlier reported values of up to 4.63 Å by Chakraborty et al, 76 4.72 Å by Mananghaya et al 77 The increase in this distance is due to the steric hindrance among the adsorbed H 2 molecules around the sorption centers (Li/Sc atoms).…”

Section: Resultssupporting

confidence: 92%

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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Section: Resultssupporting

confidence: 92%

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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“…Aasi et al [37] introduced platinum group TM-decorated singlewalled carbon nanotube (SWCNT) as a potential nanosensor for toluene detection. In the electrochemistry field, graphenelike two-dimensional (2D) materials have gained immense attention, which is aroused by their planar structure, high specific surface area, chemical stability, and excellent mechanical, electrical, and energy storage property [38][39][40][41][42][43][44][45][46]. The TM (Zn, Ni, and Cu)-decorated graphene has been explored as a potential H 2 S detecting material [44].…”

Section: Introductionmentioning

confidence: 99%

An ab initio study of catechol sensing in pristine and transition metal decorated γ-graphyne

et al. 2023

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Catechol is a toxic biomolecule due to its low degradability to the ecosystem and unpredictable impact on human health. In this work, we have investigated the catechol sensing properties of pristine and transition metal (Ag, Au, Pd, and Ti) decorated γ-graphyne (GY) systems by employing the density functional theory and first-principles molecular dynamics approach. Simulation results revealed that Pd and Ti atom is more suitable than Ag and Au atom for the decoration of the GY structure with a large charge transfer of 0.29e and 1.54e from valence d-orbitals of the Pd/Ti atom to the carbon-2p orbitals of GY. The GY + Ti system offers excellent electrochemical sensing towards catechol with charge donation of 0.14e from catechol O-p orbitals to Ti-d orbitals, while the catechol molecule is physisorbed to pristine GY with only 0.04e of charge transfer. There exists an energy barrier of 5.19 eV for the diffusion of the Ti atom, which prevents the system from metal–metal clustering. To verify the thermal stability of the sensing material, we have conducted the molecular dynamics simulations at 300 K. We have reported feasible recovery times of 2.05 × 10−5 s and 4.7 × 102 s for sensing substrate GY + Pd and GY + Ti, respectively, at 500 K of UV light.

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“…One can also find suitable metals for the decoration purpose to enhance the sensing ability of the host material by theoretical modeling, which can help the experimentalist perform experiments. Two-dimensional (2D) nanomaterials, including graphene [26], graphyne [27], porous nanomaterials [28][29][30], transition metal dichalcogenides [31,32], etc., have gained a lot of scientific interest in sensing applications due to their large surface area, excellent electrochemical and optical properties. These properties are highly tunable by applying strain or decorating metal atoms at various possible sites, which make them a more promising substrate for hazardous gas or biomolecule sensing [5].…”

Section: Introductionmentioning

confidence: 99%

Remarkable enhancement in catechol sensing by the decoration of selective transition metals in biphenylene sheet: A systematic first-principles study

Mahamiya¹,

Dewangan²,

Shukla³

et al. 2022

J. Phys. D: Appl. Phys.

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Motivated by the recent successful synthesis of biphenylene structure [Science 372, (2021), 852], we have explored the sensing properties of this material towards the catechol biomolecule by performing the first-principles density functional theory and molecular dynamics simulations. Pristine biphenylene sheet adsorbs catechol molecule with a binding energy of -0.35 eV, which can be systematically improved by decorating the transition metals (Ag, Au, Pd, and Ti) at various possible sites of biphenylene. It is observed that the catechol molecule is adsorbed on Pd and Ti-decorated biphenylene sheets with a strong adsorption energy of -1.00 eV and -2.54 eV, respectively. The interaction of the catechol molecule with biphenylene and metal-decorated biphenylene is due to the charge transfer from the O-2p orbitals of the catechol molecule, to the C-2p orbitals of biphenylene and d-orbitals of metals in metal-decorated biphenylene, respectively. From the Bader charge calculation, we found that 0.05e amount of charge is transferred from the catechol molecule to pristine biphenylene, which gets almost double (~0.1e) for the Ti-decorated biphenylene sheet. The diffusion energy barrier for the clustering of the Pd and Ti atoms comes out to be 2.39 eV and 4.29 eV, computed by performing the climbing-image nudged elastic band calculations. We found that the catechol molecule gets desorbed from the pristine biphenylene sheet even at 100 K but remains attached to metal (Pd, Ti) decorated biphenylene sheets at room temperature by performing the ab-initio molecular dynamics simulations. The Ti-decorated biphenylene sheet has more sensitivity toward catechol adsorption while the Pd-decorated biphenylene sheet has a suitable recovery time at 500 K. The results suggest that the Pd and Ti-decorated biphenylene sheets are promising materials for catechol detection.

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Reversible hydrogen adsorption in Ti‐functionalized porous holey graphyne: Insights from first‐principles calculation

Cited by 11 publications

References 93 publications

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

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

An ab initio study of catechol sensing in pristine and transition metal decorated γ-graphyne

Remarkable enhancement in catechol sensing by the decoration of selective transition metals in biphenylene sheet: A systematic first-principles study

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Reversible hydrogen adsorption in Ti‐functionalized porous holey graphyne: Insights from first‐principles calculation

Cited by 11 publications

References 93 publications

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

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

An ab initio study of catechol sensing in pristine and transition metal decorated γ-graphyne

Remarkable enhancement in catechol sensing by the decoration of selective transition metals in biphenylene sheet: A systematic first-principles study

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

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