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Augmenting the sensing aptitude of hydrogenated graphene by crafting with defects and dopants
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.;Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Hindustan Univ, Clean Energy & Nano Convergence Ctr, Madras, Tamil Nadu, India..
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2016 (English)In: Sensors and actuators. B, Chemical, ISSN 0925-4005, E-ISSN 1873-3077, Vol. 228, 317-321 p.Article in journal (Refereed) Published
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Abstract [en]

Density functional theory (DFT) level calculations were performed to study the interaction of hydrogenated graphene (CH) monolayer towards methane (CH4) gas molecules. The structural, electronic and gas sensing properties of pure, defected and light metal-doped CH monolayer were investigated. For the pristine CH, the estimated binding energy of CH4 fell short of the desired physisorption range and limit its gas sensing application at ambient conditions. However, upon crafting defects on pure CH layer by introducing hydrogen vacancies, a sharp increase in adsorption energies were observed when the CH4 molecules approached the defected sites of CH. Further, the effect of metal doping was studied by uniformly distributing light metal adatoms on CH monolayer which significantly enhanced the CH4 adsorption. To have better accuracy in calculating adsorption energies, we have incorporated van der Waals type corrections to our calculations for these weakly interacting systems.

Place, publisher, year, edition, pages
2016. Vol. 228, 317-321 p.
Keyword [en]
Hydrogenated grapheme, Physisorption, Functionalization, Work function
National Category
Accelerator Physics and Instrumentation Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-282452DOI: 10.1016/j.snb.2016.12.075ISI: 000371027900042OAI: oai:DiVA.org:uu-282452DiVA: diva2:917198
Funder
Carl Tryggers foundation Swedish Research CouncilSwedish Energy Agency
Available from: 2016-04-05 Created: 2016-04-05 Last updated: 2017-11-30Bibliographically approved

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Islam, Muhammed ShafiqulHussain, TanveerAhuja, Rajeev

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Accelerator Physics and InstrumentationPhysical Chemistry

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