Transition metal doped fullerene C20: A promising hydrogen storage device

Density functional theory methodology has been used to study the adsorption of hydrogen molecule on transition metal doped fullerenes, namely, C19Fe and C19Co. The calculated hydrogen adsorption energy of the host fullerenes, C19Fe and C19Co comes well within the required range of average hydrogen a...

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Bibliographic Details
Main Authors: Paul, Debolina, Sarkar, Jyotirmoy Deband Utpal
Format: Conference Proceeding
Language:English
Subjects:
Adsorption
Density functional theory
Electronic properties
Energy gap
Fullerenes
Hydrogen
Hydrogen storage
Hydrogen-based energy
Transition metals
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Summary:Density functional theory methodology has been used to study the adsorption of hydrogen molecule on transition metal doped fullerenes, namely, C19Fe and C19Co. The calculated hydrogen adsorption energy of the host fullerenes, C19Fe and C19Co comes well within the required range of average hydrogen adsorption energy. In addition to this, changes in the structural properties of the hosts also take place due to hydrogen adsorption. Finally, we have investigated the change in the electronic properties of the host fullerenes as a result of hydrogen adsorption on them and found that adsorption of hydrogen tunes the hosts’ energy gap. Hence, these systems may also be used in the nanoelectronic application, where energy gap tuning is used.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0016641