In this study,the photocatalytic activity of Nd-TiO2 photocatalysts obtained by common hydrothermal method was evaluated by practical experiments and theoretical calculations based on density functional theory(DFT).The synthesized photocatalysts were characterized by X-ray diffraction(XRD),N2 adsorption-desorption,Fourier transform infrared spectroscopy(FT-IR),high resolution transmission electron microscopy(HRTEM),X-ray photoelectron spectroscopy(XPS),UV-Vis diffuse reflectance spectroscopy(DRS),and photoluminescence(PL)to study their physical/chemical properties.At the same time,the photoelectronic performance was also investigated.The photodegradation ability of as-prepared photocatalysts and the effect of Nd doped amount and photocatalysts dosage were investi-gated by the photodegradation of phenol(30 mg/L)under 400 W metal halide lamp(UV-Vis).The effect of Nd on electronic properties of TiO2 and adsorption ability of phenol were discussed.Results show the red-shift wavelength of 0.5 mol％Nd-TiO2,indicating that its absorption capacity is stronger than pristine TiO2 in the same wavelength range.The result of DFT calculations demonstrates that the optical bandgap of Nd-TiO2 is profoundly reduced,thus the light absorption ability is promoted,which will be responsible for the enhanced photocatalytic performance of Nd-TiO2.0.5 mol％Nd is an optimum value for photo-degradation phenol,and phenol can be completely degraded by 0.5 mol％Nd-TiO2 for 210 min,the higher catalytic performance is derived from the efficient separation of e-/h+pairs.Moreover,the adsorption energy calculations of phenol on TiO2(101)and Nd-TiO2(101)demonstrate that the Nd doping can significantly enhance the adsorption ability of phenol on catalyst surfaces because of the formation of Nd-O bonds.At last,the stability measurement through four recycles exhibits that 0.5 mol％Nd-TiO2 pos-sesses excellent stability.

Zhimin Zhao;Jinjia Liu;Gala Sa;Aiju Xu

Inner Mongolia Key Laboratory of Green Catalysis,College of Chemistry and Environmental Science,Inner Mongolia Normal University,Hohhot 010022,China;State Key Laboratory of Coal Conversion,Institute of Coal Chemistry,Chinese Academy of Sciences,Taiyuan 030001,China;National Energy Center for Coal to Clean Fuels,Synfuels China Co.,Ltd.,Beijing 101400,China

稀土学报（英文版）

[1]Zhimin Zhao;Jinjia Liu;Gala Sa;Aiju Xu-.Electronic properties and photodegradation ability of Nd-TiO2 for phenol)[J].稀土学报（英文版）,2022(07):1063-1072

h+pairs

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