锐钛矿型TiO2(001)晶面Co2+掺杂及分子吸附行为

Jiarui Fang, Ziheng Li, Xiruo Bai, Yichu Zhang, Jiahui Liu, Dan Wang, Ye Yao
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引用次数: 1

摘要

TiO2(001)晶面具有分子吸附和光催化活性。晶面上活性氧的负载能力有助于显著提高催化活性。合成方法和存在条件显著影响晶体平面的分子吸附性能,进而影响体系负载活性氧的能力。本文采用密度泛函理论模拟了TiO2(001)的分子吸附行为。结果表明,掺杂Co2+的晶面产生了氧缺陷,并化学吸收了附近的O2分子。在足够的O2浓度条件下,第二个O2分子被化学吸附。这大大提高了晶体面储存氧气的能力。然而,在合成和加工条件下,未掺杂的平面吸附H2O分子并发生羟基化。吸附O2分子的能力较差。Co2+的掺杂提高了晶面的电导率和吸附O2分子的电灵敏度,有利于进一步提高体系的催化活性。傅里叶变换红外光谱(FTIR)和电化学阻抗光谱(EIS)技术证实了这些结果。结果表明,掺杂Co2可以改变TiO2(001)晶面对O2的吸附能力,从而提高晶面的催化活性。
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Co2+ Doping and Molecular Adsorption Behavior of Anatase TiO2 (001) Crystal Plane
TiO2 (001) crystal plane exhibits molecular adsorption and photocatalytic activity. The loading capacity of reactive oxygen species present on crystal planes helps in the significant improvement of catalytic activity. The methods of synthesis and conditions of existence significantly affect the molecular adsorption properties of crystal planes, which in turn affects the ability of the system to load reactive oxygen species. Herein, we report the simulation of the molecular adsorption behavior on the TiO2 (001) using the density functional theory technique. The results show that the crystal plane doped with Co2+ produces an oxygen defect and chemisorbs O2 molecules present in the vicinity. Under conditions of adequate O2 concentration, the second O2 molecule is chemisorbed. This significantly improves the ability of the crystal plane to store oxygen. However, the undoped planes adsorb H2O molecules and undergo hydroxylation under the synthesis and processing conditions. The ability to adsorb O2 molecules is poor. The doping of Co2+ increases the electrical conductivity of the crystal plane and the electrical sensitivity of adsorbed O2 molecules, which is beneficial to the further improvement of the catalytic activity of the system. Fourier transform infrared spectroscopy (FTIR), and electrochemical impedance spectroscopy (EIS) techniques were used to confirm these results. The results indicate that the adsorption capacity of O2 present on the TiO2 (001) crystal plane can be changed by Co2+ doping to improve the catalytic activity of the crystal plane.
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