Butadiyne-linked porphyrin nanoring as a highly selective O2 gas sensor: A fast response hybrid sensor

The butadiyne-linked six-metalloporphyrin nanoring (Mg6-P6) and it's complex with a hexapyridyl template, Mg6-P6·T6 have a great potential for employment in future nanoelectronic applications such as a nanosensor for small gas molecules. The goal of this study is to scrutinize and improvement of the CO, N2, and O2 gas sensing capacity of Mg6-P6 and Mg6-P6·T6 using DFT calculations at CAM-B3LYP/6-31G (d,p) level of theory. The geometrical structures, binding energies, band gaps, the density of states (DOS), adsorption energies, HOMO and LUMO energies, Fermi level energies (EFL), NBO, FMO and TD-DFT spectrum were calculated to predict gas adsorption properties of Mg6-P6 and Mg6-P6·T6 systems. Based on the calculated adsorption energies and remarkable decrease in the Eg, it is expected that the Mg6-P6 and Mg6-P6·T6 are sensitive to O2 molecule. Surprisingly, the Mg6-P6-O2 and specially the Mg6-P6.T6-O2 record promising values of recovery times for different attempt frequencies. Therefore, the results open a way for the development of a new and selective O2 nanosensor in the presence of CO and N2 gas molecules. [Display omitted] •Butadiyne-linked porphyrin nanoring is a highly selective, fast response and hybrid O2 sensor.•Porphyrin nanoring record promising values of recovery times for different attempt frequencies.•Porphyrin nanoring with adsorption situations could enhance the CO and N2 storage capacity.•The TD-DFT results have opened a new door for optical detecting O2.•Physisorption of O2 on porphyrin nanoring change band gap.