Article history: The adsorption behaviors of toxic gas molecules (NO, CO, NO , and NH ) on the graphene-like boron 2 3 Received 1 June 2017 carbide (BC ) are investigated using ﬁrst-principle density functional theory. The graphene-like BC 3 3 Received in revised form 3 August 2017 monolayer is a semiconductor with a band gap of 0.733 eV. It is discovered that all the above gas molecules Accepted 7 August 2017 are chemisorbed on the BC sheet while they retain their molecular forms. It is also revealed that the NO 3 2 Available online 9 August 2017 gas molecule could be dissociated into NO and O species through the adsorption process. The amounts of charge transfer upon adsorption of CO and NH gas molecules on the BC are found to be small. The band 3 3 Keywords: gap changes in BC as a result of interactions with CO and NH are only 4.63% and 16.7%, indicating that 3 3 Boron carbide the BC -based sensor has a low and moderate sensitivity to CO and NH , respectively. Contrariwise, upon 3 3 BC adsorption of NO or NO on the BC , signiﬁcant charges are transferred from the molecules
Applied Surface Science – Elsevier
Published: Jan 1, 2018
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