Powerful greenhouse gas nitrous oxide adsorption onto intrinsic and Pd doped Single walled carbon nanotube

Density functional studies on the adsorption behavior of nitrous oxide (N(2)0) onto intrinsic carbon nanotube (CNT) and Pd-doped (5,5) single-walled carbon nanotube (Pd-CNT) have been reported. Introduction of Pd dopant facilitates in adsorption of N(2)0 on the otherwise inert nanotube as observed from the adsorption energies and global reactivity descriptor values. Among three adsorption features of N(2)0 onto CNT, the horizontal adsorption with E-ads = 0.16 eV exhibits higher adsorption energy. On the other hand the Pd-CNT exhibit strong affinity toward gas molecule and would cause a huge increase in N(2)0 adsorption energies. Chemical and electronic properties of CNT and Pd-CNT in the absence and presence of N(2)0 were investigated. Adsorption of N(2)0 gas molecule would affect the electronic conductance of Pd-CNT that can serve as a signal of gas sensors and the increased energy gaps demonstrate the formation of more stable systems. The atoms in molecules (AIM) theory and the natural bond orbital (NBO) calculations were performed to get more details about the nature and charge transfers in intermolecular interactions within adsorption process. As a final point, the density of states (DOSs) calculations was achieved to confirm previous results. According to our results, intrinsic CNT cannot act as a suitable adsorbent while Pd-CNT can be introduced as novel detectable complex for designing high sensitive, fast response and high efficient carbon nanotube based gas sensor to detect N(2)0 gas as an air pollutant. Our results could provide helpful information for the design and fabrication of the N(2)0 sensors. (C) 2016 Elsevier B.V. All rights reserved.