Electronic properties and photodegradation ability of Nd-TiO_(2)for phenol  

作　　者：Zhimin Zhao Jinjia Liu Gala Sa Aiju Xu 

机构地区：[1]Inner Mongolia Key Laboratory of Green Catalysis,College of Chemistry and Environmental Science,Inner Mongolia Normal University,Hohhot 010022,China [2]State Key Laboratory of Coal Conversion,Institute of Coal Chemistry Chinese Academy of Sciences,Taiyuan 030001,China [3]National Energy Center for Coal to Clean Fuels,Synfuels China Co.,Ltd.,Beijing 101400,China

出　　处：《Journal of Rare Earths》2022年第7期1063-1072,共10页稀土学报（英文版）

基　　金：Project supported by the Collaborative Innovation Center for Water Environmental Security of Inner Mongolia Autonomous Region,China(XTCX003);the Science and Technology Program of Inner Mongolia Autonomous Region,China(2020GG0010)。

摘　　要：In this study,the photocatalytic activity of Nd-TiO_(2)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),N_(2)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 prope rties.At the same time,the photoelectronic performance was also investigated.The photodegradation ability of asprepared photocatalysts and the effect of Nd doped amount and photocatalysts dosage were investigated by the photodegradation of phenol(30 mg/L)under 400 W metal halide lamp(UV-Vis).The effect of Nd on electronic properties of TiO_(2)and adsorption ability of phenol were discussed.Results show the red-shift wavelength of 0.5 mol%Nd-TiO_(2),indicating that its absorption capacity is stronger than pristine TiO_(2)in the same wavelength range.The result of DFT calculations demonstrates that the optical bandgap of Nd-TiO_(2)is profoundly reduced,thus the light absorption ability is promoted,which will be responsible for the enhanced photocatalytic performance of Nd-TiO_(2).0.5 mol%Nd is an optimum value for photodegradation phenol,and phenol can be completely degraded by 0.5 mol%Nd-TiO_(2)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 TiO_(2)(101)and Nd-TiO_(2)(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-TiO_(2)possesses excellent stability.

关 键 词：TiO_(2) Hydrothermal method Density functional theory PHENOL PHOTODEGRADATION Rare earths 

分 类 号：O643.36[理学—物理化学] O644.1[理学—化学] X703[环境科学与工程—环境工程]