Adsorption properties of chloropicrin on pristine and borazine-doped nanographenes: A theoretical study. (April 2018)

• Record Type: Journal Article
• Authors: Hosseinian, Akram; Vessally, Esmail; Babazadeh, Mirzaagha; Edjlali, Ladan; Es'haghi, Moosa
• Is Part Of: Journal of physics and chemistry of solids. Volume 115(2018)
• Page Start: 277
• Page End: 282
• Publication Date: 2018-04
• Subjects: Adsorption -- Density functional theory -- Electronic structure -- Nanographene -- Sensor; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2017.12.036
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: Recently, nanographenes were introduced as definite segments of graphene where their end atoms are saturated with hydrogens. In this study, we explored the reactivity and electronic sensitivity of a hexa- peri -hexabenzocoronene (HBC) and newly synthesized borazine-like ring-doped nanographenes (BNG) to the chloropicrin molecule based on density functional theory. We found that chloropicrin is preferentially adsorbed via its N atoms on both HBC and BNG nanographenes. The electronic properties of HBC were predicted to be sensitive to chloropicrin but the adsorption capacity is low because of the small adsorption energy (−7.1 kcal/mol). However, chloropicrin is adsorbed somewhat more strongly on BNG, with an adsorption energy of about −29.9 kcal/mol. After the adsorption of chloropicrin, the lowest unoccupied molecular orbital (LUMO) level of BNG stabilizes and the highest occupied molecular orbital-LUMO gap is decreased by about 85.9%. Thus, BNG converts from a semiconductor into a semimetal with a higher electrical conductivity. The change in electrical conductivity can generate an electrical signal, which is helpful for detecting chloropicrin. In addition, we predicted a short recovery time of 14.6 s at 350 K for this sensor. Highlights: Adsorption of chloropicrin on HBC and BNG studied. HBC is hindered by its weak interaction as a sensor. BNG converted from a semiconductor into a semimetal by chloropicrin. BNG suitable for use as a sensor with high sensitivity and a short recovery time.