Multiple Li<sup>+</sup>- and Mg<sup>2+</sup>-decorated PAHs: potential systems for reversible hydrogen storage

Ghosh, Avik; Debnath, Tanay; Ash, Tamalika; Das, Abhijit K.

doi:10.1039/c6ra25746a

Cited by 23 publications

(17 citation statements)

References 58 publications

(72 reference statements)

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“…The reports reveal that the polycyclic aromatic hydrocarbons (PAHs) can accommodate two Li + ions with their extended π‐framework. However, the saturated systems like cubane, cyclohexane, and adamantane or heteroatoms (B, N) modified ring systems could be decorated with a single metal ion.…”

Section: Resultsmentioning

confidence: 99%

“…The extended aromatic rings can also provide additional sites for interactions with more than one metal ion. On the other hand, the saturated hydrocarbons show with ─C─C─ covalent bonds would exhibit weaker interactions with metal ions compared to the π‐arene systems . However, the saturated systems would be more robust as storage materials.…”

Section: Introductionmentioning

confidence: 89%

“…Attempts have been made to enhance the hydrogen storage capacity of materials by decorating with lightweight metal ions . The choice of polyaromatic hydrocarbons to decorate with metal ions has attracted attention because the binding affinities are higher in such cases . The extended aromatic rings can also provide additional sites for interactions with more than one metal ion.…”

Section: Introductionmentioning

confidence: 99%

“…[14,18,19] The choice of polyaromatic hydrocarbons to decorate with metal ions has attracted attention because the binding affinities are higher in such cases. [20] The extended aromatic rings can also provide additional sites for interactions with more than one metal ion. On the other hand, the saturated hydrocarbons show with ─C─C─ covalent bonds would exhibit weaker interactions with metal ions compared to the π-arene systems.…”

mentioning

confidence: 99%

“…On the other hand, the saturated hydrocarbons show with ─C─C─ covalent bonds would exhibit weaker interactions with metal ions compared to the π-arene systems. [19,20] However, the saturated systems would be more robust as storage materials. Therefore, there is an increasing interest to design new saturated carbon materials for storage of gas molecules and their separation.…”

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confidence: 99%

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Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study

Wakchaure

Ganguly

2020

J Comput Chem

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The hydrogen, carbon dioxide, and carbon monoxide gas adsorption and storage capacity of lithium‐decorated cyclopropane ring systems were examined with quantum chemical calculations at density functional theory, DFT M06‐2X functional using 6‐31G(d) and cc‐pVDZ basis sets. To examine the reliability of M06‐2X DFT functional, a few representative systems are also examined with complete basis set CBS‐QB3 method and CCSD‐aug‐cc‐pVTZ level of theory. The cyclopropane systems can bind to one Li+ ion; however, the corresponding the methylated systems can bind with two Li+ ions. The cyclopropane systems can adsorb six hydrogen molecules with an average binding energy of 3.8 kcal/mol. The binding free energy (ΔG) values suggest that the hydrogen adsorption process is feasible at 273.15 K. The calculation of desorption energies indicates the recyclable property of gas adsorbed complexes. The same number of CO2 and CO gas molecules can also be adsorbed with an average binding energy of −14.4 kcal/mol and −10.7 kcal/mol, respectively. The carbon dioxide showed ~3–4 kcal/mol better binding energy as compared to carbon monoxide and hence such designed systems can function as a potential candidate for the separation of these flue gas molecules. The nature of interactions in complexes was examined with atoms in molecules analysis revealed the electrostatic nature for the interaction of Li+ ion with cyclopropane rings. The chemical hardness and electrophilicity calculations showed that the gas adsorbed complexes are rigid and therefore robust as gas storage materials.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 89%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study

Wakchaure

Ganguly

2020

J Comput Chem

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Ru‐Catalyzed Cross Dehydrogenative Coupling Leading to Si−O and Si−S Bond Formations and Also Stimulating an Alternative Scope for Hydrogenation of C=O, C=N and N=N Bonds

et al. 2020

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Reaction pathways involved in catalytic Cross Dehydrogenative Coupling (CDC) reactions leading to formation of Si−O and Si−S bonds have been formulated and explored theoretically using Density Functional Theory (DFT). The advantage of the weak Si−H bond has been exploited to carry out coupling with water, alcohol and thiol, along with H2 release. Ru complex, [K(dme)2][Ru(H)(trop2dad)] when reacts with water generates a neutral complex, [Ru(trop2dad)]. This neutral complex has been employed to act as a catalyst in CDC reactions. It has also been found that the complex, [Ru(H2)(trop2dad)] formed within the catalytic cycle may also be used for hydrogenation of C=O, C=N and N=N bonds. The optimized geometries of all the complexes and transition states have been obtained using wB97xd functional in conjunction with 6‐31++G(d,p) basis set. The whole assisting phenomena in solvent medium has been investigated through the implementation of conductor‐like screening solvation model (COSMO) considering tetrahydrofuran as the bulk solvent medium. The Turnover frequency (TOF) has been calculated by Energetic Span Model. The theoretical investigation extends the role of the ruthenium catalyst to the regime of ‘element to element’ bond formation, along with H2 release, which may be significant in the field of energy storage, and also triggers an alternative possibility of hydrogenation of carbonyls, imines and diazo compounds.

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Energetics and Spectroscopic Properties of Low‐lying CaC₆H₂ Isomers: An Astrochemical Perspective

et al. 2022

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The spectroscopic constants and molecular properties of lowlying isomers of CaC 6 H 2 have been studied using dispersioncorrected density functional theory, MP2 and high-level coupled-cluster (CC) methods. 60 isomers have been identified, among which three low-lying isomers having energy differences within 1 eV have been re-optimized at MP2/cc-pVTZ level. Isomer 1 (1-calciacyclohepta-4-en-2,6-diyne) is found to be the most stable one, followed by isomer 3 (3-calciahepta-1,4,6-triyne) and isomer 2 (1-calciacyclohepta-2,3,4-trien-6-yne) that lie 20.9 and 19.7 kcal/mol above 1, respectively at MP2/cc-pVTZ level. All three isomers are polar with a permanent electric dipole moment. Molecular properties like electron affinity, ionization potential as well as GCRD parameters, i. e., chemical potential, global hardness, etc. have been calculated at ae-CCSD(T)/cc-pVTZ level. NBO and AIM analyses have been performed to predict the nature of bonds in the isomers. The spectroscopic constants such as rotational and centrifugal distortion constants, inertial axis dipole moment components, etc. have been calculated using the frozen core (fc)-CCSD(T) and all electron (ae)-CCSD(T) methods with cc-pVTZ basis. The ae-CCSD(T) method with cc-pwCVTZ-X2C basis set has also been used to calculate spectroscopic constants. The predicted spectroscopic constants and molecular properties will facilitate in detecting these isomers in the laboratory as well as in interstellar medium (ISM).

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Multiple Li⁺- and Mg²⁺-decorated PAHs: potential systems for reversible hydrogen storage

Abstract: Computational exploration of hydrogen storage efficiency of multiple metal ion (Li+/Mg2+)-decorated PAHs.

Cited by 23 publications

References 58 publications

Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study

Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study

Ru‐Catalyzed Cross Dehydrogenative Coupling Leading to Si−O and Si−S Bond Formations and Also Stimulating an Alternative Scope for Hydrogenation of C=O, C=N and N=N Bonds

Energetics and Spectroscopic Properties of Low‐lying CaC₆H₂ Isomers: An Astrochemical Perspective

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Multiple Li+- and Mg2+-decorated PAHs: potential systems for reversible hydrogen storage

Abstract: Computational exploration of hydrogen storage efficiency of multiple metal ion (Li+/Mg2+)-decorated PAHs.

Cited by 23 publications

References 58 publications

Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study

Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study

Ru‐Catalyzed Cross Dehydrogenative Coupling Leading to Si−O and Si−S Bond Formations and Also Stimulating an Alternative Scope for Hydrogenation of C=O, C=N and N=N Bonds

Energetics and Spectroscopic Properties of Low‐lying CaC6H2 Isomers: An Astrochemical Perspective

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Multiple Li⁺- and Mg²⁺-decorated PAHs: potential systems for reversible hydrogen storage

Energetics and Spectroscopic Properties of Low‐lying CaC₆H₂ Isomers: An Astrochemical Perspective