A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model

- Phenol is adsorbed on the structural-oxygen-deficient Ce-Mn-O(1 1 1) surface interacting with the Ce cation first neighbor to Mn dopant.
- The O-H of the phenol group bond is stretched up to 1.69 Å.
- Phenol interaction with the hydroxylated H-OH/Ce0.875Mn0.125O1.9375(1 1 1) surface is 0.51 eV stronger than on the clean surface.
- The C6H5-O fraction is adsorbed in a bridge position between Mn and Ce cations with a tilt angle of 69.62° in agreement with IR data.