A DFT insight into phenol adsorption on Mn-Ce oxide

Abstract

Phenol, an important precursor for many industrial processes, is a nocive contaminant even at very low concentration because of its high toxicity and stability. Thus, its complete removal from wastewater becomes crucial and drives the search for catalysts that would efficiently adsorb and oxidize phenol molecules. Recently, Ce-Mn oxides catalytic performance was tested in phenol removal from water at 100 ºC, and atmospheric pressure. The results suggested the participation of MnOx species in this process, while DRIFTS spectra of Mn-Ce oxide sample indicated the formation of surface phenolate groups. However, the role of Ce and Mn cations during phenol adsorption on MnOx-CeO2 solid solutions is still not fully understood. Thus, in this work we performed ab-initio total energy calculations to evaluate the interactions of a phenol molecule on the 12.5% Mn-doped CeO2 (111) surface.