Reversible hydrogen storage capacity of Sc and Y functionalized [1,1]paracyclophane: Insights from density functional study

Sahoo, Rakesh K.; Kour, P.; Sahu, Sridhar

doi:10.1016/j.ijhydene.2022.06.294

Cited by 11 publications

(7 citation statements)

References 65 publications

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“…Simultaneously, back-donation of the electron density from the filled d orbital of the Ti adatom to the σ*-antibonding orbital of H 2 results in a small elongation of the H–H bonds. In alignment with previous studies, these observations confirm the adsorption of H 2 in a quasi-molecular form through Kubas interaction. , …”

Section: Resultssupporting

confidence: 92%

“…E g values for the systems MCFTi 8 -8H 2 , MCFTi 8 -16H 2 , MCFTi 8 -24H 2 , MCFTi 8 -32H 2 , and MCFTi 8 -40H 2 are 0.74, 1.07, 1.37, 1.42, and 1.47 eV, respectively. The increasing trend of E g indicates the kinetic stability of the framework with the successive adsorption of H 2 molecules. , A comparison of the key parameters between our framework and other hydrogen storage materials reported in previous studies is presented in Table . The results indicate that our system exhibits a higher hydrogen gravimetric weight percentage than the majority of the materials listed, making it a suitable candidate for hydrogen storage.…”

Section: Resultsmentioning

confidence: 93%

“…The zero-point energy of the H 2 molecule is taken into account to correct the static adsorption and desorption energies because it lowers about 25% of the sorption energy due to the quantum effect. 69 The corrected 74,75 A comparison of the key parameters between our framework and other hydrogen storage materials reported in previous studies is presented in Table 2. The results indicate that our system exhibits a higher hydrogen gravimetric weight percentage than the majority of the materials listed, making it a suitable candidate for hydrogen storage.…”

Section: Sorption Energy the Adsorption And Desorptionmentioning

confidence: 99%

“…In alignment with previous studies, these observations confirm the adsorption of H 2 in a quasi-molecular form through Kubas interaction. 75,78 3.8. Hydrogen Occupation Number.…”

Section: Sorption Energy the Adsorption And Desorptionmentioning

confidence: 99%

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Hydrogen Storage in a Ti-Functionalized Metal Carbyne Framework: Insights from a First-Principles Study

Beniwal

Kumar

2023

ACS Appl. Energy Mater.

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Hydrogen (H2) has the ability to be a future green-energy source for the automotive industry due to its versatility, clean nature, and efficiency as an energy carrier. The biggest obstacle to achieving hydrogen as a potential energy source is the nonavailability of effective hydrogen storage materials. In this proposed work, the hydrogen storage capacity and reversibility of a Ti-functionalized metal carbyne framework (MCF) having carbyne as an organic linker and Mg4O as an inorganic moiety are explored. All structural relaxation and simulation calculations are performed by employing the dispersion-corrected density functional theory computation. In this Ti-functionalized MCF, each Ti can adsorb up to five H2 molecules via the Kubas mechanism, with adsorption energy lying between 0.33 and 0.44 eV, which falls within the range outlined by the U.S. Department of Energy (DOE). For a detailed study of the thermal stability of framework, hydrogen reversibility, and mechanism of hydrogen sorption, Born–Oppenheimer molecular dynamics (BOMD) simulations are carried out at various temperatures. From the findings of BOMD simulations, the Ti-functionalized MCF can reversibly adsorb the H2 molecules with a high gravimetric density of about 9.4 wt %. This proposed Ti-functionalized MCF stands out as a potential hydrogen storage medium meeting the standards established by the DOE.

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Section: Resultssupporting

confidence: 92%

Section: Resultsmentioning

confidence: 93%

Section: Sorption Energy the Adsorption And Desorptionmentioning

confidence: 99%

“…In alignment with previous studies, these observations confirm the adsorption of H 2 in a quasi-molecular form through Kubas interaction. 75,78 3.8. Hydrogen Occupation Number.…”

Section: Sorption Energy the Adsorption And Desorptionmentioning

confidence: 99%

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Hydrogen Storage in a Ti-Functionalized Metal Carbyne Framework: Insights from a First-Principles Study

Beniwal

Kumar

2023

ACS Appl. Energy Mater.

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“…47 Sahoo et al recently studied the H 2 storage capacities of [1,1] paracyclophane decorated with Y and Sc metals and found an H 2 gravimetric storage capacity of 6.33 wt% and 8.22 wt%, respectively, with an average H 2 binding energy of 0.36 eV/H 2 . 48 They reported the H 2 desorption temperature of 439 K and 412 K for Y and Sc decorated PCP11, respectively, at 1 atm. The molecular hydrogens are adsorbed on Li and Sc decorated paracyclophane via Kubas-Niu-Jena interaction and show a storage capacity of 10.3 wt%, as reported by Sathe et al 49 Recently, we have studied the chemisorption and physisorption of hydrogen on Ti functionalized [2.2.2]paracyclophane and found that, the system can store up to 7.37 wt% of hydrogen and up to 6 wt% of that H2 are usable under ambient condition.…”

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

Self Cite

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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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Room‐Temperature Reversible Hydrogen Storage in Scandium‐Decorated [6]Cycloparaphenylene: Computational Insights

Parida,

Sahoo,

Jaiswal

et al. 2024

Energy Storage

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This study discusses the hydrogen storage and delivery capacity of Sc‐decorated [6]cycloparaphenylene ([6]CPP) using dispersion‐corrected density functional theory calculations (DFT + D3). The scandium atoms are decorated over [6]CPP via Dewar coordination with an average binding energy of 1.33 eV. Each Sc atom stores up to 5H2 molecules in quasi‐molecular form at an average adsorption energy ranging from 0.23 to 0.36 eV/H2. The system's stability before and after H2 adsorption is checked using reactivity parameters. The maximum hydrogen gravimetric capacity of the system is found to be 7.68 wt% at low temperatures at 1–60 bar pressure. With an increase in temperature (300–420 K), the gravimetric density is more than 5.5 wt% (US‐DOE target) below 60 bar. Atom‐Centered Density Matrix Propagation (ADMP)‐molecular dynamics (MD) simulations reveal that the desorption of H2 molecules from [6]CPP starts at around 300 K/1 bar, and complete desorption occurs above 480 K. The minimum Van't Hoff desorption temperature for [6]CPP‐Sc is 296.9 K at 1 atm pressure. Insignificant change in the structure of [6]CPP‐Sc during adsorption and desorption processes promises stability and reversibility of the system. Hence, we believe that Sc‐decorated [6]CPP can be a promising candidate for hydrogen storage applications.

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Reversible hydrogen storage capacity of Sc and Y functionalized [1,1]paracyclophane: Insights from density functional study

Cited by 11 publications

References 65 publications

Hydrogen Storage in a Ti-Functionalized Metal Carbyne Framework: Insights from a First-Principles Study

Hydrogen Storage in a Ti-Functionalized Metal Carbyne Framework: Insights from a First-Principles Study

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

Room‐Temperature Reversible Hydrogen Storage in Scandium‐Decorated [6]Cycloparaphenylene: Computational Insights

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