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Enhancement of hydrogen storage capacity on co-functionalized GaS monolayer under external electric field
SV Natl Inst Technol, Dept Appl Phys, Surat 395007, India..
Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden..
SV Natl Inst Technol, Dept Appl Phys, Surat 395007, India..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden..ORCID iD: 0000-0003-1231-9994
2020 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 45, no 22, p. 12384-12393Article in journal (Refereed) Published
Abstract [en]

Hydrogen storage properties of co-functionalized 2D GaS monolayer have been systematically investigated by first-principles calculations. The strength of the binding energy of hydrogen (H-2) molecules to the pristine GaS surface shows the physisorption interactions. Co-functionalized GaS sheet by Li, Na, K and Ca atoms enhanced the capacity of binding energies of hydrogen and strength of hydrogen storage considerably. Besides, DFT calculations show that there is no structural deformation during H-2 desorption from cofunctionalized GaS surface. The binding energies of per H-2 molecules is found to be 0.077 eV for pristine GaS surface and 0.064 eV-0.37 eV with the co-functionalization of GaS surface. Additionally, in the presence of applied external electric field enhanced the strength of binding energies and it is found to be 0.09 eV/H-2 for pristine GaS case and 0.19 eV/H-2 to 0.38 eV/H-2 for co-functionalized GaS surface. Among the studied GaS monolayer is found to be the superior candidate for hydrogen storage purposes. The theoretical studies suggest that the electronic properties of the 2D GaS monolayer show the electrostatic behavior of hydrogen molecules which confirms by the interactions between adatoms and hydrogen molecules before and after hydrogen adsorption.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2020. Vol. 45, no 22, p. 12384-12393
Keywords [en]
Co-functionalized GaS monolayer, Charge transfer mechanism, Binding of hydrogen molecules, Hydrogenation and dehydrogenation process, Hydrogen storages
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-272804DOI: 10.1016/j.ijhydene.2020.02.186ISI: 000524179900013Scopus ID: 2-s2.0-85081677185OAI: oai:DiVA.org:kth-272804DiVA, id: diva2:1427244
Note

QC 20200429

Available from: 2020-04-29 Created: 2020-04-29 Last updated: 2020-04-29Bibliographically approved

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Ahuja, Rajeev

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