Density functional theory calculations (DFT+U) were performed on a low doping Mn–Ce composite oxide prepared from experimental data, including X-ray diffraction (XRD) and temperature-programmed reduction (TPR). We considered a 12.5% Mn–doped CeO2 solid solution with fluorite–type structure, where Mn replaces Ce4+ leading to an oxygen–deficient bulk structure. Then, we modeled the adsorption of phenol on the bare Ce0.875Mn0.125O1.9375(111) surface. We also studied the effect of water adsorption and dissociation on phenol adsorption on this surface, and compared the predictions of DFT+U calculations with diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements. The experimental results allowed us to both build a realistic model of the low doping Mn–Ce composite oxide and support the prediction that phenol is adsorbed as a phenoxy group with a tilt angle of about 70° with respect to the surface.Facultad de Ciencias ExactasCentro de Investigación y Desarrollo en Ciencias Aplicada
