Abstract

Carbon monoxide (CO) detection and monitoring are necessary to prevent problems to human health. Therefore, the density functional theory was employed to examine the CO adsorption on metal clusters deposited on pristine and modified (defective and doped) graphene. First, the stability of Cu4 and Ni4 clusters deposited on pristine and modified graphene was determined. Then, the CO adsorption on metal clusters deposited on pristine and modified graphene was investigated. The interaction energies of the metal clusters deposited on modified graphene are higher than those supported on pristine graphene, which suggests that modified graphene materials are better support materials for these clusters. The metal clusters supported on graphene-based materials exhibit a good sensitivity toward the CO molecule. Therefore, these studied composites can be good candidates for CO detection. Graphical Abstract: Metal clusters/modified graphene composites were investigated as CO sensors using the density functional theory [Figure not available: see fulltext.]. © 2022, The Author(s), under exclusive licence to Springer Nature B.V.