Deciphering the detection and electrochemical sensing of the environmental pollutant CO gas with Ga₁₂As₁₂ and Al₁₂As₁₂ nanostructured materials: an insight from first-principle calculations

The unbalanced ratio of the environmental components adversely impacts the ecosystem because of dangerous gases at high levels. One of them, CO gas is the colourless, tasteless, and odourless gas that becomes difficult to identify by human sensory organs. Its accidental inhalation causes serious health problems. To overcome the dangerous and adverse effects of CO gas, the utilization of novel inorganic Al₁₂As₁₂ and Ga₁₂As₁₂ nanocages has not yet been thoroughly investigated. To fill this gap, a comparative investigation of the sensing capability of both nanocages is accomplished by employing first-principle DFT and TD-DFT computations. The calculated adsorption energy values manifest both nanocages’ remarkable adsorption response. The explored molecular electronic properties: the energy gap (~ 2.21 eV), softness (~ 0.45 eV), hardness(~ 1.11 eV), electrophilicity index(~ 10.64 eV), electrical conductivity (~ 1.98 × 10⁹), and recovery time (~ 1.63 × 10⁻¹² s⁻¹) values ascertain the comparatively high reactivity and sensing response of the Ga₁₂As₁₂ nanocage towards CO gas. NBO analysis explored the presence of more effective ICT network in Ga₁₂As₁₂ nanocage by showing the effective interactions towards CO gas. UV–Vis analysis and NCI analysis explored the comparative maximum absorbance wavelength (550.04 nm) along with minimum excitation energy (2.25 eV) and comparatively highest noncovalent interactions, respectively, by Ga₁₂As₁₂ nanocage complexes. The thermodynamic analysis explored the spontaneity of the interaction process for both the systems but comparatively highest values of ∆_fH⁰ and ∆_rG⁰ for Ga₁₂As₁₂ nanocage complexes that indicate the increased strength of the reaction mechanism. So, all the investigation parameters have proved the Ga₁₂As₁₂ nanocage and Al₁₂As₁₂ nanocage are helpful for environmental monitoring to detect CO gas, and the Ga₁₂As₁₂ nanocage is a promising influential sensing material and exhibits comparatively high sensitivity.