Alkali, alkaline earth and transition metal doped B6H6 complexes for hydrogen storage

Konda, Ravinder; Deshmukh, Amol; Titus, Elby; Chaudhari, Ajay

doi:10.1016/j.ijhydene.2017.05.023

Cited by 26 publications

(8 citation statements)

References 53 publications

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“…The default convergence criterion has been used for the SCF and geometry optimization. The averaged adsorption energy per H 2 molecule without zero point energy correction (Δ E ), with zero point energy correction (Δ E ZPE ), with Gibbs free energy correction (Δ E G ) and average hydrogen adsorption with Gibbs free energy correction and zero point energy correction (Δ E GZPE ) are obtained using total energy of a complex as follows 16

normalΔ E = false{E ([], C) + false(normaln * E false[H_{2} false) - normalE ([], normalC ((), nH 2)) false} / normaln

normalΔ E_{ZPE} = false{E_{ZPE} ([], C) + false(normaln * E_{ZPE} false[H_{2} false) - E_{ZPE} ([], normalC ((), nH 2)) false} / normaln

normalΔ E_{G} = false{E_{G} ([], C) + false(normaln * E_{G} false[H_{2} false) - E_{G} ([], normalC ((), nH 2)) false} / normaln

…”

Section: Computational Detailsmentioning

confidence: 99%

“…It has been shown that H 2 adsorption on metal doped closoborate is unfavourable at ambient conditions. 16 Single and two Be atom decorated acetylene have been suggested for hydrogen storage by Deshmukh et al 17 Samolia et al, have used density functional theory (DFT) to study hydrogen adsorption on functionalized BN systems. 18 Borazine decorated with transition metal, alkali and alkaline earth metal has been suggested for hydrogen storage by Li et al 19 Pathak et al, have considered Li and Mg functionalized boranes and shown that each Li or Mg atom can adsorb maximum three H 2 molecules.…”

Section: Introductionmentioning

confidence: 99%

“…The averaged adsorption energy per H 2 molecule without zero point energy correction (ΔE), with zero point energy correction (ΔE ZPE ), with Gibbs free energy correction (ΔE G ) and average hydrogen adsorption with Gibbs free energy correction and zero point energy correction (ΔE GZPE ) are obtained using total energy of a complex as follows. 16…”

Section: Introductionmentioning

confidence: 99%

“…Different groups worldwide are involved in predicting the hydrogen storage capacity of different materials. It has been shown that H 2 adsorption on metal doped closoborate is unfavourable at ambient conditions 16 . Single and two Be atom decorated acetylene have been suggested for hydrogen storage by Deshmukh et al 17 Samolia et al, have used density functional theory (DFT) to study hydrogen adsorption on functionalized BN systems 18 .…”

Section: Introductionmentioning

confidence: 99%

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Be, Li and Sc functionalized borane B ₆ H ₆ and carborane C ₂ B ₄ H ₆ for hydrogen storage: A comparison using first principles approach and molecular dynamics simulations

2020

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Hydrogen adsorption properties of functionalized closo-dicarborane (C 2 B 4 H 6) and boranes (B 6 H 6) are studied and compared using quantum chemical methods. More number of H 2 molecules gets adsorbed on metal functionalized carboranes than metal functionalized boranes considered in this work. One, three and five H 2 molecules get adsorbed on each metal atom in B 6 H 4 Be 2 , B 6 H 4 Li 2 and B 6 H 4 Sc 2 complexes, respectively. One additional H 2 molecule per metal atom gets adsorbed on C 2 B 4 H 4 Be 2 , C 2 B 4 H 4 Li 2 and C 2 B 4 H 4 Sc 2 complexes than B 6 H 4 Be 2 , B 6 H 4 Li 2 and B 6 H 4 Sc 2 complexes, respectively. The H 2 uptake capacity of C 2 B 4 H 4 Be 2 , C 2 B 4 H 4 Li 2 and C 2 B 4 H 4 Sc 2 complexes is found to be 8.28, 15.92 and 13.04 wt%, respectively, whereas that of B 6 H 4 Be 2 , B 6 H 4 Li 2 and B 6 H 4 Sc 2 complexes is found to be 4.43, 12.75 and 11.26 wt%, respectively. Adsorption energy values reveal that though more number H 2 molecules get adsorbed on metal functionalized carboranes H 2 adsorption on metal functionalized carboranes is thermodynamically unfavourable even at very low temperature whereas it is favourable on B 6 H 4 Be 2 , B 6 H 4 Li 2 , and B 6 H 4 Sc 2, below 185, 110 and 170 K respectively. B 6 H 4 Be 2 , B 6 H 4 Li 2 , and B 6 H 4 Sc 2 as well as C 2 B 4 H 4 Be 2 , C 2 B 4 H 4 Li 2 , and C 2 B 4 H 4 Sc 2 complexes are not promising materials for hydrogen storage at room temperature. However, metal doped B 6 H 6 are promising candidate for hydrogen storage at low temperature and 1 atm pressure. For Be, Li and Sc doped B 6 H 6 the H 2 adsorption is thermodynamically favourable below 185, 110 and 170 K, respectively. Zero point energy correction has the larger effect on H 2 adsorption energy for Be, Li and Sc functionalized borane than Be, Li and Sc functionalized carborane.

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normalΔ E = false{E ([], C) + false(normaln * E false[H_{2} false) - normalE ([], normalC ((), nH 2)) false} / normaln

normalΔ E_{ZPE} = false{E_{ZPE} ([], C) + false(normaln * E_{ZPE} false[H_{2} false) - E_{ZPE} ([], normalC ((), nH 2)) false} / normaln

normalΔ E_{G} = false{E_{G} ([], C) + false(normaln * E_{G} false[H_{2} false) - E_{G} ([], normalC ((), nH 2)) false} / normaln

…”

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Be, Li and Sc functionalized borane B ₆ H ₆ and carborane C ₂ B ₄ H ₆ for hydrogen storage: A comparison using first principles approach and molecular dynamics simulations

2020

Self Cite

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“…The hydrogen adsorption capacity of lithium decorated diborene and diboryne was also explored by Ghosh et al who reported that these clusters could capture H 2 molecules through ion quadruple and ion induced dipole interaction resulting in a gravimetric density up to 23% and 24% respectively [29]. Chaudhuri et al investigated the hydrogen capturing ability of Li, Sc, and Be decorated B 6 H 6 using rst princple calculation and found that these complexes could be considered as a promising candidate for hydrogen storage at low temperatures with a gravimetric density up to 12.5 wt% [30]. Similarly, Ali et al explored the interaction of hydrogen molecules with B 6 H 6 2− complex and reported the adsorption energy close to 3.5…”

Section: Introductionmentioning

confidence: 99%

Lithium Decorated Borane Clusters (BnHnLi6, n=5-7) as Promising Materials for Hydrogen Storage: A Computational Study

Ray

Sahu

2021

Preprint

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In this study, we have investigated the hydrogen adsorption potential of lithium decorated borane clusters (BnHnLi6, n = 5–7) using density functional theory calculations. The principle of maximum hardness and minimum electrophilicity confirmed the stability of the hydrogen adsorbed complexes. The outcomes of the study reveals that, the hydrogen molecules are adsorbed in a quasi-molecular fashion via Niu-Rao-Jena type of interaction with average adsorption energy falling in the range of 0.10-0.11eV/H2and average Li-H2 bond length is in the range of 2.436–2.550Å. It was found that the hydrogen molecules are physiosorbed at the host clusters at low temperature range 0K- 77K with gravimetric density up to 26.4 wt% which was well above target set by U.S. Department of Energy (US-DOE). ADMP-MD simulations showed that almost all the H2 molecules are desorbed at higher temperature form 373K-473K without distorting the host clusters which indicates the studied clusters can be promoted as promising reversible hydrogen storage

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Designing an Iron-Based Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation Using Density Functional Theory

Gogoi,

Dixit,

Pal

2024

Progress in Theoretical Chemistry and Physics

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Alkali, alkaline earth and transition metal doped B6H6 complexes for hydrogen storage

Cited by 26 publications

References 53 publications

Be, Li and Sc functionalized borane B ₆ H ₆ and carborane C ₂ B ₄ H ₆ for hydrogen storage: A comparison using first principles approach and molecular dynamics simulations

Be, Li and Sc functionalized borane B ₆ H ₆ and carborane C ₂ B ₄ H ₆ for hydrogen storage: A comparison using first principles approach and molecular dynamics simulations

Lithium Decorated Borane Clusters (BnHnLi6, n=5-7) as Promising Materials for Hydrogen Storage: A Computational Study

Designing an Iron-Based Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation Using Density Functional Theory

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Alkali, alkaline earth and transition metal doped B6H6 complexes for hydrogen storage

Cited by 26 publications

References 53 publications

Be, Li and Sc functionalized borane B 6 H 6 and carborane C 2 B 4 H 6 for hydrogen storage: A comparison using first principles approach and molecular dynamics simulations

Be, Li and Sc functionalized borane B 6 H 6 and carborane C 2 B 4 H 6 for hydrogen storage: A comparison using first principles approach and molecular dynamics simulations

Lithium Decorated Borane Clusters (BnHnLi6, n=5-7) as Promising Materials for Hydrogen Storage: A Computational Study

Designing an Iron-Based Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation Using Density Functional Theory

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Product

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Be, Li and Sc functionalized borane B ₆ H ₆ and carborane C ₂ B ₄ H ₆ for hydrogen storage: A comparison using first principles approach and molecular dynamics simulations

Be, Li and Sc functionalized borane B ₆ H ₆ and carborane C ₂ B ₄ H ₆ for hydrogen storage: A comparison using first principles approach and molecular dynamics simulations