Pengwei Wang, Chenshan Gao, Hongyuan Cui, Yufei Liu
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引用次数: 0
Abstract
Medical studies have shown that the concentration of NO exhaled by patients with obstructive pneumonia is significantly higher than that of healthy individuals. This study employs density functional theory (DFT) calculations to theoretically investigate the sensing performance of N or Pt elements doped tellurene structures for NO detection. Promising rapid early screening for this disease. The results indicate that doping enhances the electrical performance of tellurene structures, and N doping demonstrates superior advantages. Based on the changes in bandgap before and after gas adsorption, which directly affect the conductivity, a significant change in the electrical signal can be generated, providing sufficient detectable electrical response. Simultaneously, based on the N–Te doping structure and the interaction with NO gas, it is physical adsorption. Increasing the temperature can accelerate the desorption of gas molecules, which is beneficial for the reuse of the detection material. The research findings indicate excellent selectivity of NO gas over interfering gases (N, O, HO, and CO) during competitive adsorption. Furthermore, the N–Te doped structure significantly improves the adsorption efficiency for NO, with an adsorption energy of −1.74 eV and charge transfer of −0.37 e. Compared to the previously reported SnSe, SnP, and PdSe, the N–Te doped structure exhibits significant advantages. These results suggest that the N–Te doped structure has the potential to become a reliable sensing material for NO, with significant application potential in noninvasive and rapid detection of obstructive pneumonia.
医学研究表明,阻塞性肺炎患者呼出的 NO 浓度明显高于健康人。本研究采用密度泛函理论(DFT)计算方法,从理论上研究了掺杂 N 或 Pt 元素的碲结构在检测 NO 方面的传感性能。有望对这种疾病进行快速早期筛查。结果表明,掺杂能增强碲烯结构的电学性能,而掺杂 N 则显示出更优越的优势。气体吸附前后带隙的变化会直接影响电导率,基于这种变化,电信号会发生显著变化,从而提供足够的可检测电响应。同时,基于 N-Te 掺杂结构和与 NO 气体的相互作用,它是物理吸附。提高温度可以加速气体分子的解吸,有利于检测材料的重复使用。研究结果表明,在竞争吸附过程中,NO 气体对干扰气体(N、O、HO 和 CO)具有极佳的选择性。此外,掺杂 N-Te 结构显著提高了对 NO 的吸附效率,其吸附能为 -1.74 eV,电荷转移为 -0.37 e。这些结果表明,掺杂 N-Te 结构有望成为一种可靠的 NO 传感材料,在无创、快速检测阻塞性肺炎方面具有重要的应用潜力。
期刊介绍:
Materials Today Chemistry is a multi-disciplinary journal dedicated to all facets of materials chemistry.
This field represents one of the fastest-growing areas of science, involving the application of chemistry-based techniques to the study of materials. It encompasses materials synthesis and behavior, as well as the intricate relationships between material structure and properties at the atomic and molecular scale. Materials Today Chemistry serves as a high-impact platform for discussing research that propels the field forward through groundbreaking discoveries and innovative techniques.