Metal oxide adsorption on fullerene C60and its potential for adsorption of pollutant gases; density functional theory studies

Abstract

Combinations of fullerene and metal oxides (MOx) are interesting, not only because they display the individual properties of fullerene and of MOx nanoparticles, but they may also exhibit synergetic properties that are advantageous for gas sensing applications. In the present work, the adsorption of some different MOxs on fullerene C60, and also the NO2and CO sensing properties of these complexes, have been theoretically studied. All quantum mechanical computations have been carried out using Gaussian G09, employing the DFT method at the B97D/6-311G(d,p) level. NBO theory has been used for analysis of the charge transfers during gas adsorption. The chemical nature of the newly formed bonds in the studied complexes and their relative strength have been analysed using AIM2000 software. The results show that MOx/C60complexes are much stronger adsorbents for NO2and CO than C60is. It is also expected that these complexes have more optical and electrical sensitivity in the selectivity towards gases, including NO2and CO.