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 SF 6 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 SF 6 decomposed gases (SO 2 , SOF 2 and SO 2 F 2 ) onto the PtN 3 embedded CNT surface, in order to shed light on its adsorption ability and sensing mechanism. Results suggest that the CNT embedded with PtN 3 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 PtN 3 -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 SF 6 decomposed components. [ABSTRACT FROM AUTHOR]