Contents lists available at ScienceDirect Inorganic Chemistry Communications journal homepage: www.elsevier.com/locate/inoche Short communication Computational evaluation of Ga-doped phagraphene as a work function- based sensor for detection of some air pollutant molecules Negar Sheikhsoleimani a , Morteza Rouhani a, ⁎ , Hamid Saeidian b a Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran b Department of Science, Payame Noor University (PNU), P.O. Box: 19395-4697, Tehran, Iran GRAPHICAL ABSTRACT Appropriate detection of NH 3 and NO toxic molecules by Ga-doped phagraphene work function-based sensor. ARTICLE INFO Keywords: Phagraphene Sensor Air pollutant Work function Doping DFT ABSTRACT In order to explore the sensing capacity of Ga-doped phagraphene for some toxic gas molecules, interaction of NO, NO 2 , NH 3 , SO 2 and SO 3 molecules with Ga-doped phagraphene was investigated using density functional theory calculations in terms of HOMO level of energy, LUMO level of energy, HOMO-LUMO energy gap, ad- sorption energy, HOMO-LUMO energy alteration, gas/Ga-doped phagraphene charge transfer, Fermi level of energy, work function, work function alteration, molecular electrostatic potential profle and density of state plot. It was found that Ga-doped phagraphene can efectively interact with the NO and NH 3 molecules despite of NO 2 , SO 2 and SO 3 molecules, so that their work functions are considerably changed upon exposure to these molecule. So, it can be said that doping the phagraphene with Ga atom may be a suitable strategy for designing appropriate sensors for detection of NO and NH 3 toxic molecules. 1. Introduction The tracing of dangerous gases is very signifcant matter due to enhancing contamination in the environment and therefore gas sensing is very necessary technology in various industries [1,2]. Having ap- propriate selectivity, sensitivity, detection limit, recovery time and operation conditions are necessary for a typical gas sensor [3–5]. The gas molecule interaction with adsorbent surface should be strong en- ough to hold molecule nearby. However, very strong adsorption is not suitable since gas removal from adsorbent surface becomes hard in lengthy recovery time and the gas sensor cannot be recovered for next sensing cycle. Thus, having optimum adsorption behavior on sensor https://doi.org/10.1016/j.inoche.2020.107997 Received 18 April 2020; Received in revised form 1 June 2020; Accepted 2 June 2020 ⁎ Corresponding author. E-mail address: morteza.rouhani@alumni.znu.ac.ir (M. Rouhani). Inorganic Chemistry Communications 118 (2020) 107997 Available online 04 June 2020 1387-7003/ © 2020 Elsevier B.V. All rights reserved. T