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BRAHMANANDA CHAKRABORTY
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Volume 45 All articles Published: 15 October 2022 Article ID 0200
VIKRAM MAHAMIYA ALOK SHUKLA NANDINI GARG BRAHMANANDA CHAKRABORTY
Pristine graphene is not suitable for hydrogen storage at ambient conditions since it binds the hydrogen molecules only by van der Waals interactions. However, the adsorption energy of the hydrogen molecules can be improved by doping or decorating metal atoms on the graphene monolayer. The doping and decoration processes are challenging due to the oxygen interference in hydrogen adsorption and the clustering issue of metal atoms. To improve the hydrogen adsorption energy in pristine graphene, we have explored the hydrogen storage capabilities of graphene monolayer in the presence of compressive strain. We found that at 6% of biaxial compressive strain, a 4*4*1 supercell ofgraphene can adsorb 10 H$_2$ molecules above the graphene surface. The average binding energy of H$_2$ for this configuration is found to be -0.42 eV/H$_2$, which is very suitable for reversible hydrogen adsorption. We propose that a 4*4*1 supercell of graphene can adsorb a total number of 20 H$_2$ molecules leading to a high hydrogen uptake of 9.4%. The interaction between orbitals of carbon and hydrogen atoms and the charge transfer process have been studied by plotting the partial density of states and surface charge density plots. The electronic density around the C–C bonds of graphene increases in the presence of compressive strain, due to which hydrogen molecules are strongly adsorbed.
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Bulletin of Materials Science
Volume 46, 2023
All articles
Continuous Article Publishing mode
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Bulletin of Materials Science | News
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Dr Shanti Swarup Bhatnagar for Science and Technology
Posted on October 12, 2020Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
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Editorial Note on Continuous Article Publication
Posted on July 25, 2019Click here for Editorial Note on CAP Mode
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