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<p>The adsorption and gas sensitivity of TiO<sub>2</sub> (001) crystal plane before and after metal ion doping were studied. Density functional theory (DFT) simulation results show that different kinds of molecules compete with O<sub>2</sub> molecules on the crystal plane and affect the crystal plane conductivity, which is confirmed by electrochemical impedance spectroscopy (EIS). After doping Ni<sup>2+</sup> and Co<sup>2+</sup>, the enhancement of oxygen-carrying capacity of crystal plane will expand the linear response threshold of gas-sensitive detection. In the ethanol molecules gas-sensitive experiment, the linear response range expands from 10–100&#xa0;ppm to 10–2000&#xa0;ppm and 10–3000&#xa0;ppm respectively. Ni<sup>2+</sup> doped crystal plane have the lowest optimal operating temperature (270&#xa0;°C). Gas-sensitive experimental results show that the TiO<sub>2</sub>-1 (001) crystal plane exhibits better selectivity toward ethanol molecules (the mol response values at 100&#xa0;ppm and 1000&#xa0;ppm are 3.95 and 13.31), after doping with Co<sup>2+</sup> and Ni<sup>2+</sup>, the crystal planes show better selectivity for acetone molecules (the mol response values at 100&#xa0;ppm and 1000&#xa0;ppm are 0.94/3.67 and 3.92/16.87). The results indicate that, in addition to the contribution of Reduction–Oxidation (REDOX) reaction, the overadsorption of detected molecules on the crystal plane will also affect the selectivity of organic molecule detection. This provides a favorable support for the improvement of gas sensor performance.</p>

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Effect of metal ion doping on adsorption and gas sensitivity of TiO2 (001) crystal plane

  • 期刊论文

  • 发表日期：

    2025年7月25日

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  • Yixuan Qie,
  • Jiarui Fang,
  • Guancheng Wang,
  • Shuqi Zu,
  • Dan Wang,
  • Run Liu,
  • Ziheng Li

摘要

The adsorption and gas sensitivity of TiO2 (001) crystal plane before and after metal ion doping were studied. Density functional theory (DFT) simulation results show that different kinds of molecules compete with O2 molecules on the crystal plane and affect the crystal plane conductivity, which is confirmed by electrochemical impedance spectroscopy (EIS). After doping Ni2+ and Co2+, the enhancement of oxygen-carrying capacity of crystal plane will expand the linear response threshold of gas-sensitive detection. In the ethanol molecules gas-sensitive experiment, the linear response range expands from 10–100 ppm to 10–2000 ppm and 10–3000 ppm respectively. Ni2+ doped crystal plane have the lowest optimal operating temperature (270 °C). Gas-sensitive experimental results show that the TiO2-1 (001) crystal plane exhibits better selectivity toward ethanol molecules (the mol response values at 100 ppm and 1000 ppm are 3.95 and 13.31), after doping with Co2+ and Ni2+, the crystal planes show better selectivity for acetone molecules (the mol response values at 100 ppm and 1000 ppm are 0.94/3.67 and 3.92/16.87). The results indicate that, in addition to the contribution of Reduction–Oxidation (REDOX) reaction, the overadsorption of detected molecules on the crystal plane will also affect the selectivity of organic molecule detection. This provides a favorable support for the improvement of gas sensor performance.