Toxic gas removal using transition metal-decorated Cyclo[18]carbon: A first principles prevision

Carbon monoxide (CO), nitric oxide (NO), and ammonia (NH3) are highly toxic gases that are hazardous to human health and the environment. This study goes into the examination of interaction mechanism between transition metal-decorated Cyclo[18]carbon or C18TM (TM = Ni, Pd, Pt) nanoclusters and aforementioned gas molecules. The analysis of structural, electronic, topological, spectroscopic, and sensing properties, uncovers significant findings. The computed adsorption energies exhibit highly negative values. Notably, a substantial sensing response is observed, particularly in the context of NO adsorption over C18Ni and CO adsorption over C18Pd nanoclusters. Employing the Quantum Theory of Atoms in Molecules (QTAIM), we discern the strength of each interaction. Raman spectra analyses provide additional details regarding the vibrational aspects of these interactions. Our Non-Covalent Interaction (NCI) study effectively elucidates the mechanisms underlying van der Waals interactions. Evidently, the longer recovery times observed in our calculations, owing to the highly negative adsorption energies with −2.31 eV being the most negative value for CO molecule over C18Pt nanocluster and −1.09 eV value for NO over C18Pd being the least, suggest that C18TM nanoclusters are better suited for gas removal applications rather than rapid-response sensors.