Scholarlink

<p>In the modern era, the development of reliable, sensitive and high-performance gas sensor devices is crucial for the applications like environmental safety, healthcare monitoring, and industrial process control. In this article, a detailed atomistic study was performed to investigate and compare the sensing ability of pristine zinc oxide (ZnO) nanotube (NT), and platinum (Pt)-doped ZnO NT towards ammonia (NH<sub>3</sub>) gas. Using first-principles-based calculations (via Gaussian 09W package), the electronic, chemo-sensing, and thermodynamic properties of two different molecular systems viz. NH<sub>3</sub> adsorbed pristine ZnO NT (Type-1), and NH<sub>3</sub> adsorbed Pt-doped ZnO NT (Type-2) were explored along with their vibrational characteristics. Various key sensing parameters, and thermo-electro-chemical properties were thoroughly examined, including binding distance, charge transfer, Electron Localization Function (ELF), recovery time, I-V characteristics, Density of States (DOS), Partial DOS (PDOS), spin-polarized PDOS, FTIR spectra, XRD study, temperature-dependent enthalpy and Gibbs free energy, desorption phenomenon, and the adsorption energies of the two systems at different adsorption sites. It was observed that Pt-doped ZnO NT exhibited much stronger interaction with NH<sub>3</sub> (−&#xa0;2.2538&#xa0;eV) compared to the pristine system (−&#xa0;2.0250&#xa0;eV). Type-2 system also displayed stronger electron localization, higher electronic charge transfer, and improved sensitivity (up to 99.9%). Furthermore, the temperature-dependent (thermodynamic) studies confirmed the reliability and stability of the proposed structures.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Development of foreign atom decorated ZnO nanotube based sensor devices for accurate detection of NH3 gas leakage

  • 期刊论文

  • 发表日期：

    2025年10月14日

查看全文
  • Indranil Maity,
  • Suvojit Maity,
  • Siddhartha Bhattacharya

摘要

In the modern era, the development of reliable, sensitive and high-performance gas sensor devices is crucial for the applications like environmental safety, healthcare monitoring, and industrial process control. In this article, a detailed atomistic study was performed to investigate and compare the sensing ability of pristine zinc oxide (ZnO) nanotube (NT), and platinum (Pt)-doped ZnO NT towards ammonia (NH3) gas. Using first-principles-based calculations (via Gaussian 09W package), the electronic, chemo-sensing, and thermodynamic properties of two different molecular systems viz. NH3 adsorbed pristine ZnO NT (Type-1), and NH3 adsorbed Pt-doped ZnO NT (Type-2) were explored along with their vibrational characteristics. Various key sensing parameters, and thermo-electro-chemical properties were thoroughly examined, including binding distance, charge transfer, Electron Localization Function (ELF), recovery time, I-V characteristics, Density of States (DOS), Partial DOS (PDOS), spin-polarized PDOS, FTIR spectra, XRD study, temperature-dependent enthalpy and Gibbs free energy, desorption phenomenon, and the adsorption energies of the two systems at different adsorption sites. It was observed that Pt-doped ZnO NT exhibited much stronger interaction with NH3 (− 2.2538 eV) compared to the pristine system (− 2.0250 eV). Type-2 system also displayed stronger electron localization, higher electronic charge transfer, and improved sensitivity (up to 99.9%). Furthermore, the temperature-dependent (thermodynamic) studies confirmed the reliability and stability of the proposed structures.