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J Hazard Mater

Title:		Toxic volatile organic compounds sensing by Al(2)C monolayer: A first-principles outlook
Author(s):		Rahimi R; Solimannejad M; Chaudhari A;
Address:		"Department of Chemistry, Faculty of Science, Arak University, Arak 38156-8-8349, Iran; Institute of Nanosciences and Nanotechnology, Arak University, Arak 38156-8-8349, Iran. Department of Chemistry, Faculty of Science, Arak University, Arak 38156-8-8349, Iran; Institute of Nanosciences and Nanotechnology, Arak University, Arak 38156-8-8349, Iran. Electronic address: m-solimannejad@araku.ac.ir. Department of Physics, The Institute of Science, Dr. Homi Bhabha State University, Mumbai, 400032, India. Electronic address: ajaychau5@yahoo.com"
Journal Title:		J Hazard Mater
Year:		2021
Volume:		20200802
Issue:
Page Number:		123600 -
DOI:		10.1016/j.jhazmat.2020.123600
ISSN/ISBN:		1873-3336 (Electronic) 0304-3894 (Linking)
Abstract:		"Adsorption and detection performance of two-dimensional Al(2)C monolayer for four toxic volatile organic compounds (VOCs) viz. acetaldehyde, ethylene oxide, vinyl chloride, and benzene are investigated using first-principles calculations based on the periodic density functional theory. The band gap of Al(2)C nanosheet is changed substantially from 0.9 eV to 0.52, 1.41, 1.57, and 0.42 eV upon interaction with acetaldehyde, ethylene oxide, vinyl chloride, and benzene molecules respectively. The Al(2)C nanosheet maintains its semiconductor properties even after the adsorption of the four VOCs. The adsorption energy of four typical toxic volatile organic compounds (VOCs) viz. acetaldehyde, ethylene oxide, vinyl chloride, and benzene on the Al(2)C monolayer is in a range of -1.972 eV to -2.244 eV, which is higher than the adsorption energies obtained for several other VOCs adsorbed on different materials. Larger VOCs adsorption energies on Al(2)C monolayer obtained here may lead to adsorption of more VOC molecules on the material and consequently enhanced sensitivity. The results of ab initio molecular dynamics (AIMD) calculations for the studied complexes confirm their stability under the considered conditions of the simulation. Pristine Al(2)C monolayer might be a superior adsorbent and a promising sensing medium for toxic VOCs in real applications"
Keywords:		Al(2)C monolayer Molecular dynamics Sensor VOCs;
Notes:		"PubMed-not-MEDLINERahimi, Rezvan Solimannejad, Mohammad Chaudhari, Ajay eng Netherlands 2020/08/14 J Hazard Mater. 2021 Feb 5; 403:123600. doi: 10.1016/j.jhazmat.2020.123600. Epub 2020 Aug 2"