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High performance material for hydrogen storage: Graphenelike Si2BN solid
SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India..
St Xaviers Coll, Dept Phys, Computat Mat & Nanosci Grp, Ahmadabad 380009, Gujarat, India..
SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2017 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 42, no 36, p. 22942-22952Article in journal (Refereed) Published
Abstract [en]

Recently, two dimensional graphenelike i.e. Si2BN solid monolayer have attracted much attention for the use of hydrogen developments. The work is based on first principles calculations using density functional theory with long range van der Waal (vdW) interactions. The optimized structure is energetically more stable due to high formation energy 45.39 eV with PBE and 50.82 eV with HSE06 functionals, respectively. Our ab-initio studies show that Pd (palladium) adatoms secured graphenelike Si2BN solid via two types of interactions; physisorption and chemisorptions reactions, which engrossing up to 3H(2) molecules signifying gravimetric limits of approximate to 6.95-10.21 wt %. The absorption energies vary from -0.31 eV to -1.93 eV with Pd-adatom and without Pd-adatom respectively, and it varies up to -1.24 eV. The work function of pure Si2BN is 5.36 eV while metal-adatom on monolayer Si2BN with (1 to 6)H-2 molecules is 3.53 eV -4.99 eV and reaches up to 5.85 eV. The theoretical study suggests that the functionalized graphenelike Si2BN is efficient for hydrogen storage and propose a possible improvement for advantageous storage of hydrogen at ambient conditions.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2017. Vol. 42, no 36, p. 22942-22952
Keywords [en]
2D-graphenelike Si2BN monolayer, Density functional theory (DFT), Electronic properties, Hydrogen storage
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-336825DOI: 10.1016/j.ijhydene.2017.07.082ISI: 000412033800033OAI: oai:DiVA.org:uu-336825DiVA, id: diva2:1168167
Available from: 2017-12-20 Created: 2017-12-20 Last updated: 2017-12-20Bibliographically approved

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Ahuja, Rajeev

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