Qi Xinghua, Khattak Bahadar Nawab, Alam Arif, Liu Wenfu, Gui Yingang
College of Economics and Management, Huanghuai University, Zhumadian 463000, China.
Department of Development Studies, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22010, Pakistan.
Molecules. 2025 Jan 7;30(2):219. doi: 10.3390/molecules30020219.
Based on density functional theory calculations, this study analyzed the gas-sensing performance of TiCT (T=O, F, OH) monolayers modified with precious metal atoms (Ag and Au) for HCHO and CH gas molecules. Firstly, stable structures of Ag- and Au-single-atom doped TiCT (T=O, F, OH) surfaces were constructed and then HCHO and CH gas molecules were set to approach the modified structures at different initial positions. The most stable adsorption structure was selected for further analysis of the adsorption energy, adsorption distance, charge transfer, charge deformation density, total density of states, and partial density of states. The results show that the Ag and Au modifications improved the adsorption performance of TiCO for HCHO and CH. In comparison, the effect of the Au modification was better than that of Ag. For TiCF, the Ag and Au doping modifications did not significantly change the adsorption effects for HCHO and CH. However, the Ag and Au doping modifications decreased the adsorption of TiC(OH) for HCHO, while there was no significant change in the gas adsorption for CH. The above results serve as a theoretical foundation for the design of new sensors for HCHO and CH.
基于密度泛函理论计算，本研究分析了用贵金属原子（Ag和Au）修饰的TiCT（T = O、F、OH）单层对HCHO和CH气体分子的气敏性能。首先，构建了Ag和Au单原子掺杂的TiCT（T = O、F、OH）表面的稳定结构，然后将HCHO和CH气体分子设置在不同初始位置接近修饰后的结构。选择最稳定的吸附结构进一步分析吸附能、吸附距离、电荷转移、电荷变形密度、总态密度和分态密度。结果表明，Ag和Au修饰提高了TiCO对HCHO和CH的吸附性能。相比之下，Au修饰的效果优于Ag。对于TiCF，Ag和Au掺杂修饰对HCHO和CH的吸附效果没有显著变化。然而，Ag和Au掺杂修饰降低了TiC(OH)对HCHO的吸附，而对CH的气体吸附没有显著变化。上述结果为设计新型HCHO和CH传感器提供了理论基础。
