Abstract
Density functional theory was used to study carbon monoxide adsorption on several graphene-based surfaces. The surfaces were based on oxygen ions adsorbed (and without oxygen adsorption) on double- and triple-vacancy graphene and on a particular N-doped graphene surface. Magnetic transition, the largest adsorption energy (-6.5 eV) and CO reduction, occur in a proposed and more sensitive stationary point of the triple-vacancy graphene surface after CO adsorption. Oxygen adsorption on the former triple-vacancy graphene surface produces magnetic transition, chemisorption (-2.4 eV) forming an ester and CO oxidizes all after CO adsorption. The magnetic transition observed in both systems is correlated with charge transfer. Following the results of molecular dynamics the magnetic order prevails even at room temperature (T=300 K) in the former two systems. The results presented in this work could be useful for the development of magnetic CO sensors.
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