TY - JOUR
T1 - Structural changes and photocatalytic aspects into anatase network after doping with cerium
T2 - Comprehensive study via radial distribution functions, electron density maps and molecular hardness
AU - Galindo-Hernández, Félix
AU - Gómez, Ricardo
AU - Isabel Reyes De la Torre, Adriana
AU - Mantilla, Ángeles
AU - Lartundo-Rojas, Luis
AU - María Mendoza Martínez, Ana
AU - Cipagauta-Díaz, Sandra
N1 - Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2022/6/1
Y1 - 2022/6/1
N2 - 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.
AB - 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.
KW - 2,4-D, radial distribution function
KW - Ceria
KW - Cerium
KW - DFT
KW - Doped anatase
UR - http://www.scopus.com/inward/record.url?scp=85124744497&partnerID=8YFLogxK
U2 - 10.1016/j.jphotochem.2022.113855
DO - 10.1016/j.jphotochem.2022.113855
M3 - Artículo
AN - SCOPUS:85124744497
SN - 1010-6030
VL - 428
JO - Journal of Photochemistry and Photobiology A: Chemistry
JF - Journal of Photochemistry and Photobiology A: Chemistry
M1 - 113855
ER -