Exploring the potential of quinacridone-porphyrin-based materials for nitrogen oxides sensing: quantum chemical design, mechanism and future prospects

Abstract

Nitrogen oxides (NOx) are posing significant environmental risks. A nonmetallic 9-cyano quinacridone-porphyrin-based sensor is designed for their detection. This sensor demonstrates commendable sensitivity towards all forms of NOx. Nudged elastic band (Bouzineb et al. (2023) J Mol Model 29:365) method Transit/ Quadratic Synchronous Transit (QST) method / Linear Synchronous Transit QST method (LST) is applied to study the activation energy barrier for sensor to sense NOx. Optimal distances between NOx molecules and the porphyrin sensor are determined. Assessment of activation energy and adsorption energy values provide crucial insights into the sensor’s aptitude for sensitivity. Remarkably, adsorption energy (E_ad) values for NO, NO₂, N₂O₃, N₂O₄, N₂O₅ are found to be − 0.01, − 0.78, − 7.29, − 2.75, − 3.02 eV, respectively. Non-covalent interactions (NCI) analysis presents weak attraction in the blue region and van der Waals interaction in the green region. The sensor’s swift recovery time (τ) within the range of 10⁻¹² further underscores its potential for prompt response. An exploration of the sensor’s energy gap, recovery time, and adsorption energy values elucidates its sensitivity towards different NOx species. These are crucial factors in environmental monitoring. Furthermore, a detailed exploration of the sensing mechanism enhances comprehension of molecular interactions, showcasing the sensor’s potential as an effective tool for environmental monitoring and remediation. It will be used in wrist watches, and automobiles to sense nitrogen oxides (NOx).