Augmenting the sensing aptitude of hydrogenated graphene by crafting with defects and dopants

Islam, M. S., Hussain, T., Rao, G. S., Panigrahi, P. and Ahuja, R. (2016) Augmenting the sensing aptitude of hydrogenated graphene by crafting with defects and dopants. Sensors and Actuators, B: Chemical, 228 317-321. doi:10.1016/j.snb.2015.12.075


Author Islam, M. S.
Hussain, T.
Rao, G. S.
Panigrahi, P.
Ahuja, R.
Title Augmenting the sensing aptitude of hydrogenated graphene by crafting with defects and dopants
Journal name Sensors and Actuators, B: Chemical   Check publisher's open access policy
ISSN 0925-4005
1873-3077
Publication date 2016-06-02
Year available 2016
Sub-type Article (original research)
DOI 10.1016/j.snb.2015.12.075
Open Access Status Not Open Access
Volume 228
Start page 317
End page 321
Total pages 5
Place of publication Amsterdam, Netherlands
Publisher Elsevier
Language eng
Subject 2504 Electronic, Optical and Magnetic Materials
3105 Instrumentation
3104 Condensed Matter Physics
2508 Surfaces, Coatings and Films
2506 Metals and Alloys
2208 Electrical and Electronic Engineering
2505 Materials Chemistry
Abstract Density functional theory (DFT) level calculations were performed to study the interaction of hydrogenated graphene (CH) monolayer towards methane (CH) 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 CH 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 CH 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 CH 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.
Formatted abstract
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.
Keyword Hydrogenated grapheme
Physisorption
Functionalization
Work function
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: HERDC Pre-Audit
Australian Institute for Bioengineering and Nanotechnology Publications
 
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