Hydrogen storage in scandium doped small boron clusters (BnSc2, n=3–10): A density functional study

Ray, Shakti S.; Sahoo, Smruti Ranjan; Sahu, Sridhar

doi:10.1016/j.ijhydene.2018.12.109

Cited by 35 publications

(14 citation statements)

References 72 publications

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“…In B 4 Sc 2 , a B–B bond cleavage occurs, allowing for an axial Sc–Sc bond surrounded by the B atoms ( 4-5 ). 50,51 Similar arrangement is found in the neutral and anionic state of B 4 V 2 , 52 B 4 ScTi, 53 and B 4 Nb 2 . 54 Interestingly, the B–B opening is even larger in 4-6 (B 4 Mo, B 4 Ta, and B 4 Ta 2 ), 55–57 forming a circular arc around the TM.…”

Section: Introductionsupporting

confidence: 68%

Structural transformations in boron clusters induced by metal doping

Pan

Merino

2022

Chem. Soc. Rev.

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Section: Introductionsupporting

confidence: 68%

Structural transformations in boron clusters induced by metal doping

Pan

Merino

2022

Chem. Soc. Rev.

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“…Nanostructured clusters are of particular interest in hydrogen storage due to their riveting reaction kinetics, thermodynamics and catalytic behavior and which possess high diffusivity and surface to volume ratio as compared to their bulk counterparts [14,15] Li decorated B 24 cluster and who reported that through charge polarization mechanism the cluster could capture 9.24 wt% hydrogen molecules with 0.10 eV/H 2 of average adsorption energy [23]. Recently, our investigation on Sc doped small boron clusters for hydrogen storage capacity using molecular dynamics simulations revealed that these clusters could accommodate maximum of 9.43 wt% with average adsorption energy in the range 0.08-0.10 eV/H 2 and which are desorbable at ambient conditions [24].…”

Section: Introductionmentioning

confidence: 86%

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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“…Besides from their interesting geometrical properties, metal‐doped boron clusters possess enhanced catalytic properties including prospective hydrogen storage capability, owing to the stable lighter‐weight structures involving Ti and B. [ 17–20 ] Recently, the hydrogen storage property on the TiB x (

x = 2 - 6

) chain was investigated by Li et al., [ 21 ] in which the TiB 5 chain showed a storing weight percentage of 7.3%. Later, the hydrogen storage property of the B 12 Sc 4 cluster was studied by Ma et al.…”

Section: Introductionmentioning

confidence: 99%

Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B_n Clusters by Diatomic Deposition: Temperature Controlled H₂ Release

Rodríguez‐Kessler

Rodríguez-Domínguez

MacLeod‐Carey

et al. 2021

Advcd Theory and Sims

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The hydrogen storage properties of Ti-doped B n (n = 3 − 12) clusters are investigated by using the "diatomic deposition method" with further evaluation by density functional theory computations. The results show that TiB n (n = 7 − 9) clusters possess the ability to storage up to four H 2 molecules, reaching a mass fraction of 6.12%. Further, the hydrogen release temperature is analyzed by molecular dynamics simulations with a variable temperature. It turns out that the TiB 7 and TiB 9 clusters release the H 2 molecules at T ≲ 700 K, while TiB 8 requires higher temperature due to stronger interactions with the H 2 molecules, confirmed by the electronic density of states. The size-dependent properties and odd-even nuclearity on the clusters can be useful for applications with controlled temperature. These results serve for further design of novel materials with reversible and controlled hydrogen storage properties based on TiB 7 /TiB 9 motifs. Additionally, new lower-energy isomers for TiB 4 and TiB 9 clusters were found within the accuracy of the all-electron triple-Slater [slater type orbital (STO)-Triple-zeta basis set(TZP)] basis set.

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Hydrogen storage in scandium doped small boron clusters (BnSc2, n=3–10): A density functional study

Cited by 35 publications

References 72 publications

Structural transformations in boron clusters induced by metal doping

Structural transformations in boron clusters induced by metal doping

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

Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B_n Clusters by Diatomic Deposition: Temperature Controlled H₂ Release

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Hydrogen storage in scandium doped small boron clusters (BnSc2, n=3–10): A density functional study

Cited by 35 publications

References 72 publications

Structural transformations in boron clusters induced by metal doping

Structural transformations in boron clusters induced by metal doping

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

Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped Bn Clusters by Diatomic Deposition: Temperature Controlled H2 Release

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Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B_n Clusters by Diatomic Deposition: Temperature Controlled H₂ Release