Improved thermodynamic properties of doped LiBH4 for hydrogen storage: First-principal calculation

Benzidi, H.; Lakhal, M.; Abdellaoui, M.; Garara, M.; Benyoussef, A.; Kenz, A. El; Loulidi, M.; Hamedoun, M.; Mounkachi, O.

doi:10.1016/j.ijhydene.2019.04.241

Cited by 22 publications

(2 citation statements)

References 72 publications

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“…In this study, spin-polarised calculation density functional theory calculations [36,37] were performed using CASTEP code [25,38] as implemented in the Materials Studio package. The GGA-RPBE [39] exchange correlation functional and the on the fly generated ultra-soft pseudopotential was applied [40]. The hexagonal lattice representation of the Sn 3 C 2 monolayer in the P-3M1 space group has been investigated in this study.…”

Section: Computational Detailsmentioning

confidence: 99%

Sn₃C₂ monolayer with transition metal adatom for gas sensing: a density functional theory studies

Obodo¹,

Ouma²,

Obodo³

et al. 2021

Nanotechnology

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The gas sensing properties of pristine Sn 3 C 2 monolayer and different transition metal adatom (TM-Sn 3 C 2 , where TM=Fe, Co, Ni, Cu, Ru, Rh, Pd and Ag) was investigated using van der Waals corrected density functional theory. The understanding and potential of use of Sn 3 C 2 monolayers as sensors or adsorbent for CO, CO 2 , NO, NO 2 and SO 2 gaseous molecules is evaluated by calculating the adsorption and desorption energetics. From the calculated adsorption energies, we found that the pristine Sn 3 C 2 monolayer and 3d TM has desirable properties for removal of the considered molecules based on their high adsorption energy, however the 4d TM is applicable as recoverable sensors. We applied an Arrhenius-type equation to evaluate the recovery time for the desorption of the molecules on the pristine and TM adatom on Sn 3 C 2 monolayer. We found that the negative adsorption energies from −1 to −2 eV of the molecules resulted in easier recovery of the adsorbed gases at reasonable temperatures compared to adsorption energies in between 0 and −1 eV (weakly physiosorbed) and below −2 eV (strongly chemisorbed). Hence, we obtained that the Rh-Sn 3 C 2 , Ru-Sn 3 C 2 , Pd-Sn 3 C 2 , Pd-Sn 3 C 2 , and Rh-Sn 3 C 2 monolayers are good recoverable scavengers for the CO, CO 2 , NO, NO 2 , and SO 2 molecules. The current theoretical calculations provide new insight on the effect of TM adatoms on the structural, electronic, and magnetic properties of the Sn 3 C 2 monolayer and different transition metal adatom as well as shed light on their application as gas sensors/scavengers.

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Section: Computational Detailsmentioning

confidence: 99%

Sn₃C₂ monolayer with transition metal adatom for gas sensing: a density functional theory studies

Obodo¹,

Ouma²,

Obodo³

et al. 2021

Nanotechnology

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“…The theoretical gravimetric and volumetric densities of some of the complex hydrides are high, for example, the theoretical gravimetric capacity of LiBH 4 is 18.5% and the volumetric capacity is 121 kg H 2 /m 3 (70% more than the volumetric capacity of liquid hydrogen). [171][172][173] However, the multiple steps of hydrogen desorption, the release of impurities in the form of B 2 H 6 from borohydrides or NH 3 from amides, and the poor hydrogen reversibility of these materials remain the main barrier for their practical applications. The poor reversibility is generally due to the formation of stable intermediate decomposition products during decomposition and extensive elemental disproportion.…”

Section: Storage and Distribution Of Hydrogenmentioning

confidence: 99%

Renewable hydrogen for the chemical industry

Rambhujun

Salman

Wang

et al. 2020

MRS Energy & Sustainability

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Unlocking the potential of borophene nanoribbons for efficient hydrogen storage

Sakr,

Abdelsalam,

Abd-Elkader

et al. 2025

Chemical Physics

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Improved thermodynamic properties of doped LiBH4 for hydrogen storage: First-principal calculation

Cited by 22 publications

References 72 publications

Sn₃C₂ monolayer with transition metal adatom for gas sensing: a density functional theory studies

Sn₃C₂ monolayer with transition metal adatom for gas sensing: a density functional theory studies

Renewable hydrogen for the chemical industry

Unlocking the potential of borophene nanoribbons for efficient hydrogen storage

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Improved thermodynamic properties of doped LiBH4 for hydrogen storage: First-principal calculation

Cited by 22 publications

References 72 publications

Sn3C2 monolayer with transition metal adatom for gas sensing: a density functional theory studies

Sn3C2 monolayer with transition metal adatom for gas sensing: a density functional theory studies

Renewable hydrogen for the chemical industry

Unlocking the potential of borophene nanoribbons for efficient hydrogen storage

Contact Info

Product

Resources

About

Sn₃C₂ monolayer with transition metal adatom for gas sensing: a density functional theory studies

Sn₃C₂ monolayer with transition metal adatom for gas sensing: a density functional theory studies