Effect of the electronic state of Ti on M-doped TiO2 nanoparticles (M=Zn,Ga or Ge) with high photocatalytic activities: A experimental and DFT molecular study |
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| Affiliation: | 1. Universidad Autónoma de Puebla, Facultad de Ingeniería, Apartado Postal J-39, C.P. 72570 Puebla, Mexico;2. Universidad Autónoma de Nuevo León, Facultad de Ingeniería Civil, Av. Universidad s/n, Cd. Universitaria, C.P. 66450 San Nicolás de los Garza, Nuevo León, Mexico;3. Universidad Politécnica Metropolitana de Puebla. Ingeniería en Biotecnología. Popocatépetl S/N, Tres Cerritos, C.P 72480 Puebla, Mexico;4. Benemérita Universidad Autónoma de Puebla, Facultad de Arquitectura, Boulevard Valsequillo s/n Ciudad Universitaria, C.P. 72570, Puebla, Mexico;5. Instituto Tecnológico de Puebla, Depto. C. Basicas, Av. Tecnológico #420 Col. Maravillas Puebla, Puebla CP 72220, Mexico;1. Engineering Research Center for Nanophotonics & Advanced Instrument, Ministry of Education, Shanghai Key Laboratory of Magnetic Resonance, School of Physics and Materials Science, Department of Physics, East China Normal University, Shanghai 200062, China;2. Institute of Coordination Bond Metrology and Engineering, College of Materials Science and Engineering, China Jiliang University, Hangzhou 310018, China;1. Universidad Politécnica Metropolitana de Puebla, Ingeniería en Biotecnología, Popocatépetl S/N, Tres Cerritos, C.P. 72480 Puebla, Mexico;2. Benemérita Universidad Autónoma de Puebla, Facultad de Cs. Químicas, 4 Sur 104, C.P. 72570 Puebla, Mexico;3. Unidad Profesional Interdisciplinaria en Ingeniería y Tecnologías Avanzadas, IPN, Av. Instituto Politécnico Nacional, 2580, Barrió Laguna Ticomán, C.P. 07340 Cd. de México, Mexico;4. Centro de Ciencias Aplicadas y Desarrollo Tecnologíco, UNAM, Circuito Exterior S/N, Ciudad Universitaria, Apartado Postal 70-186, Delegación Coyoacán, C.P. 04510 Cd. de México, Mexico;5. Universidad Autónoma de Puebla, Facultad de Ingeniería, Apartado Postal J-39, C.P. 72570 Puebla, Mexico;6. Instituto tecnológico de Puebla, Departamento de Ciencias Básicas, Av. Tecnológico #420 Col. Maravillas, C.P. 72220 Puebla, Mexico;1. Institute of Nanoscience and Nanotechnology, Central China Normal University, Wuhan 430079, China;2. School of Information Science and Technology, Lingnan Normal University, Zhanjiang 524048, China;3. School of Chemistry & Technology and Development Center for New Materials Engineering & Technology in Universities of Guangdong, Lingnan Normal University, Zhanjiang 524048, China;4. School of Electronic and Electrical Engineering, Wuhan Textile University, Wuhan 430073, China;1. Unidad Profesional Interdisciplinaria en Ingeniería y Tecnologías Avanzadas, IPN. Av. Instituto Politécnico Nacional, 2580. Barrio Laguna Ticomán, C.P. 07340 CDMEX, Mexico;2. Universidad Politécnica Metropolitana de Puebla, Ingeniería en Biotecnología, Popocatépetl S/N, Tres Cerritos, C.P 72480 Puebla, Mexico;3. Departamento de Física CINVESTAV-IPN Apartado Postal 14-740, C.P. 07360 CDMEX, Mexico;4. Benemérita Universidad Autónoma de Puebla, Centro Universitario de Vinculación y Transferencia de Tecnología., Avenida San Claudio y 24 Sur, C.P. 72570 Puebla, Mexico;5. Tecnológico Nacional de Mexico/I.T Puebla, Departamento Metal-Mecanicas, Av. Tecnológico #420 Col. Maravillas, C.P. 72220 Puebla, Puebla, Mexico |
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| Abstract: | In the pursuit of environmental sustainability, nanomaterials with specific characteristics that can improve the environment by various methods have been developed. In this work, M-doped TiO2 microspheres have been synthesized by a colloidal route and doped with 1% in wt. of M (M=Zn, Ga and Ge). The materials were calcined at 400 °C and they were characterized by means X-ray diffraction (XRD) analysis, UV–vis spectroscopy coupled with diffuse reflectance spectroscopy (DRS), N2 physisorption, scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). The catalytic activity of the materials was studied by evaluating the photocatalytic degradation of 2,4-dichlorophenoxyacetic acid in an aqueous solution. Moreover the photocatalytic activity of the doped materials were enhanced compared to pristine material, according the next trend:Ge:TiO2 >Ga:TiO2 >Zn:TiO2>TiO2. The presence of atoms of Zn, Ga or Ge in the structure of TiO2 was shown by XPS analysis, indeed these results reveal a diminution of the energy levels of the 2p3/2 and 2p1/2 electrons from doped materials compared with pristine material, which is evidence for a strong relationship between the doped cation valence of the TiO2 and the degradation of the 2,4-dichlorophenoxyacetic acid. Theoretical calculations within DFT framework were performed on two models of nanoparticles like-anatase in order to interpret the photocatalytic activity obtained experimentally by means the frontier orbitals (HOMO and LUMO), the morphology and electronic distribution. |
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| Keywords: | X-ray photoelectron spectroscopy 2,4-Dichlorophenoxyacetic acid Doping (Ga, Ge, Zn) Density Functional Theory Quantum mechanics |
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