Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study

Abstract

Density functional theory calculations are used to study the interaction of uni- and di-molecular CO adsorption with the neutral aromatic magnesium nanoclusters with the centrality of beryllium, magnesium, and calcium Mg16M (M=Be, Mg, and Ca) to examine the potential of these nanomaterials to be used as an adsorbent for CO molecule. The current calculations demonstrate that the electronic properties of magnesium nanoclusters were significantly affected by the adsorption of the CO molecule. Our theoretical results illustrate the improvement in the adsorption of CO molecule on the Mg16M with increasing the size of the central atom. Based on the adsorption energies and enthalpies, a thermodynamically favorable chemisorption process was predicted for the Mg16Ca—CO complex. The DFT calculations prove that the di-molecular adsorptions of CO molecule on three studied complexes are energetic more favorable than their uni-molecular adsorption. The estimated recovery time for Mg16Ca—CO complex illustrated a possible desorption process for the CO molecule from the surface of Mg16Ca. Our finding also revealed the Mg16Ca has the ability to use as a sensor for detection and absorption of CO molecule.