Investigation Ability of Two-Dimensional Nano Materials for Detection Toxic Gases

Abstract

In this study, pure graphene nano-ribbon were used to detect toxic gases under study, which are carbon monoxide, hydro cyanide and methane. The study focused on describing graphene nano-ribbons as sensors for these gases and their use in environmental applications. Quantitative computing methods have been used to calculate the properties of the ground state by density function theory (DFT) and the properties of the stationary state, it was computed by using the time-dependent Schrödinger equation. Ground-state calculations include geometric optimization, total energy, ionization potential, electron affinity, molecular orbit energies, energy gap, adsorption energy and infrared spectrum. Whereas, the time-dependent Schrödinger equation calculations included the UV-Visible spectrum calculations, in order to characterize them as detectors of toxic gases. It was found by studying the adsorption of pure graphene nano-ribbons is sensitive to carbon monoxide, clearly and higher than hydro cyanide and methane. Also, as a result of the chemical reaction, there is a clear effect on the values of the energy gap, the ionization potential, and other associated properties. The effect of the chemical reaction continues at an adsorption distance of 2 angstroms from the surface. As for the infrared radiation calculations, it showed that the appearance of free radicals of adsorbed gases on the surface of the nano-ribbons is a clear evidence of the occurrence of chemical reaction with high energy. Through the results, the calculations of the UV-visible spectrum showed a clear shift in the computed spectrum at the ranges of high-energy interaction (34.0385-22.3212) and (15.7433-3.3246) electron volts for both nano-ribbons.