Metal oxide adsorption on fullerene C₆₀ and its potential for adsorption of pollutant gases; density functional theory studies

Abstract

Combinations of C60 and metal oxides (MOx) are interesting, not only because they display the individual properties of C60 and of MOx nanoparticles, but they may also exhibit synergetic properties that are advantageous for gas sensing applications.

RETRACTED: Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

“…The MOx/C 60 complexes are more potent in the selectivity of adsorption of different gases, such as CO and NO 2 , and they may require lower operating temperatures than the metal oxides. 18 Hassani et al in 2014 conducted a theoretical study on S-doped fullerene, reporting that it can be a potential sensor for the detection of iodine via DFT/CAM-B3LYP/6-311G(d,p) level of theory. DFT calculations and atoms in molecule (AIM) and natural bond orbital (NBO) analyses showed that the SFs surface can be used as a sensor for the adsorption of I 2 molecule.…”

“…Sanaz et al concluded from the study that the adsorbents containing C 60 are much softer than the metal oxide (MOx) adsorbents, and it is predicted that they exhibit higher conductivity and reactivity. The MOx/C 60 complexes are more potent in the selectivity of adsorption of different gases, such as CO and NO 2 , and they may require lower operating temperatures than the metal oxides . Hassani et al in 2014 conducted a theoretical study on S-doped fullerene, reporting that it can be a potential sensor for the detection of iodine via DFT/CAM-B3LYP/6-311G­(d,p) level of theory.…”

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

“…In that case, Si-coordinated nitrogen-doped C 60 fullerenes, labeled as Si@C 54 N 4 , catalyzes the N 2 O reduction and CO oxidation in the presence of an O 2 molecule [66]. In [67], the authors found that metal oxides (MOxs) such as Cu2O, ZnO, and NiO, when adsorbed on C 60 fullerenes, can adsorb nitrogen dioxide (NO 2 ) as well as CO much better than C 60 alone. This is caused by a more significant charge transfer, more considerable adsorption energies, and more extensive enthalpy changes when compared to those of the pristine C 60 fullerene.…”

Estudio de la adsorción de CO2 en fullereno C20 usando la Teoría del Funcional de la Densidad

“…Debido a esto la investigación científica se está centrando en la eliminación del CO2 en la atmósfera. Se está buscando separar de manera eficiente el gas CO2 de los demás gases tóxicos surgidos de la combustión y con ello disminuir la concentración en la atmósfera (Haghgoo & Nekoei, 2021;Khan et al, 2020).…”