Adsorption mechanism of SF6 decomposed species on pyridine-like PtN3 embedded CNT: A DFT study

Metal-N-x embedded CNT have aroused considerable attention in the field of gas interaction due to their strong catalytic behavior, which provides prospective scopes for gas adsorption and sensing. Detecting SF6 decomposed species in certain devices is essential to guarantee their safe operation. In this work, we performed DFT method and simulated the adsorption of three SF6 decomposed gases (SO2, SOF2 and SO2F2) onto the PtN3 embedded CNT surface, in order to shed light on its adsorption ability and sensing mechanism. Results suggest that the CNT embedded with PtN3 center has strong interaction with these gas molecules, leading to high hybridization between Pt dopant and active atoms inner gas molecules. These interactions are assumed to be chemisorption due to the remarkable E-ad and Q(T), thus resulting in dramatic deformations in electronic structure of PtN3-CNT near the Fermi level. Furthermore, the electronic redistribution cause the conductivity increase of proposed material in three systems, based on frontier molecular orbital theory. Our calculations attempt to suggest novel sensing material that are potentially employed in detection of SF6 decomposed components. (C) 2018 Elsevier B.V. All rights reserved.