Structural changes and photocatalytic aspects into anatase network after doping with cerium: Comprehensive study via radial distribution functions, electron density maps and molecular hardness

We present a comprehensive study of structural changes into anatase network after its doping with cerium, as well as aspects of photocatalytic processes. Additionally, structural and photocatalytic properties of Ce doped anatase can be modified by annealing temperature. The structural changes are validated by radial distribution functions and electron density maps, meanwhile the photocatalytic properties are validated by i) the molecular softness and ii) by the mineralization of 2,4-Dichlorophenoxyacetic acid (2,4-D) which is greatly improved (from 6 to 63 %) by the doping of anatase with cerium as a function of its molecular softness (from 0.34 to 0.40 eV(-1)). Ce doped anatase with cerium is synthesized by sol-gel method under alkaline conditions, in order to obtain =Ti-O-Ce-O-Ti-O-Ti= structures. The highest degree of mineralization is achieved by doped anatase whose molecular hardness value is the lowest (1.25 eV). Global and local properties of 2,4-D in aqueous medium are obtained by computational chemistry calculations (DFT), which suggests that the mineralization process of 2,4-D might star through the electrophilic attack from Ce doped anatase to Cl of 2,4-D in an aqueous system. Finally, the stability of TICE-III materials as photocatalysts after 4 cycles was tested.

Automated summary

This study presents a comprehensive investigation into the structural changes and photocatalytic properties of cerium-doped anatase. It is found that the doping of cerium can modify the structure and photocatalytic properties of anatase, with the effect varying with annealing temperature. The changes in photocatalytic properties are validated by molecular softness and the mineralization of 2,4-Dichlorophenoxyacetic acid, with the mineralization greatly improved as a function of molecular softness. Computational chemistry calculations suggest that the electrophilic attack from cerium-doped anatase to chlorine atoms of 2,4-D in an aqueous system may initiate the mineralization process. The stability of TICE-III materials as photocatalysts after 4 cycles was also tested.