DFT studies of acrolein molecule adsorption on pristine and Al- doped graphenes View Full Text


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Article Info

DATE

2013-09

AUTHORS

Somayeh F. Rastegar, Nasser L. Hadipour, Mohammad Bigdeli Tabar, Hamed Soleymanabadi

ABSTRACT

The ability of pristine graphene (PG) and Al-doped graphene (AlG) to detect toxic acrolein (C3H4O) was investigated by using density functional calculations. It was found that C3H4O molecule can be adsorbed on the PG and AlG with adsorption energies about -50.43 and - v30.92 kcal mol(-1) corresponding to the most stable configurations, respectively. Despite the fact that interaction of C3H4O has no obvious effects on the of electronic properties of PG, the interaction between C3H4O and AlG can induce significant changes in the HOMO/LUMO energy gap of the sheet, altering its electrical conductivity which is beneficial to sensor designing. Thus, the AlG may be sensitive in the presence of C3H4O molecule and might be used in its sensor devices. Also, applying an external electric filed in an appropriate orientation (almost stronger than 0.01 a.u.) can energetically facilitate the adsorption of C3H4O molecule on the AlG. More... »

PAGES

3733-3740

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-013-1898-5

DOI

http://dx.doi.org/10.1007/s00894-013-1898-5

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1016614572

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/23793719


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