Gas‐Sensing Properties of NO on Ce‐Doped Zinc Oxide: A DFT Study

IF 2.7 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Particle & Particle Systems Characterization Pub Date : 2024-08-07 DOI:10.1002/ppsc.202400126

Neha Sharma, Umesh K. Dwivedi, Umesh T. Nakate, Mukhtiyar Singh, Sandip Paul Choudhury

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引用次数: 0

Abstract

One of the most prevalent pollutants that pollute the environment is nitrogen oxide (NOx). NO and NO2 gases, which are hazardous to both human health and the environment, are included in NOx. The rare earth element Ce doped metal oxide semiconductor (MOS) ZnO is employed to reveal their NO gas sensing properties. Based on density functional theory (DFT) calculations, the optimized surface of ZnO (0001), Ce‐doped ZnO (0001), adsorbate structure of NO, and adsorbate NO on the modified ZnO (0001) surface are obtained. The gas sensing properties are examined through adsorption energy, Bader charge analysis, charge density difference (CDD), charge transfer, band structure, total density of state (DOS), and partial density of states (PDOS). For the Ce‐doped ZnO (0001) surface the NO adsorption energy is more negative than the bare ZnO. From the observation of Bader charge analysis, the charge transfer value increases from the substrate to adsorbate after doping with Ce, which indicates that the Ce‐doped ZnO (0001) surface is more favorable for NO gas sensing. Favorable electronic properties and suitable adsorption energy of Ce‐doped ZnO can be a potential gas sensor for NO molecule. The obtained DFT results are also compared with the existing experimental results.

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掺杂 Ce 的氧化锌上 NO 的气体感应特性：DFT 研究

氮氧化物（NOx）是污染环境最普遍的污染物之一。氮氧化物中包括对人类健康和环境都有害的 NO 和 NO2 气体。稀土元素掺杂金属氧化物半导体（MOS）氧化锌被用来揭示其氮氧化物气体传感特性。基于密度泛函理论（DFT）计算，得到了 ZnO (0001)、掺杂 Ce 的 ZnO (0001)、NO 的吸附结构以及改性 ZnO (0001) 表面吸附 NO 的优化表面。通过吸附能、Bader 电荷分析、电荷密度差（CDD）、电荷转移、能带结构、总态密度（DOS）和部分态密度（PDOS）对气体传感特性进行了研究。掺杂 Ce 的氧化锌（0001）表面的 NO 吸附能比裸氧化锌更负。从 Bader 电荷分析的观察结果来看，掺杂 Ce 后，从基底到吸附物的电荷转移值增加，这表明掺杂 Ce 的 ZnO (0001) 表面更有利于 NO 气体的传感。掺杂 Ce 的 ZnO 具有良好的电子特性和合适的吸附能，可以成为一种潜在的 NO 分子气体传感器。所得到的 DFT 结果还与现有的实验结果进行了比较。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Particle & Particle Systems Characterization 工程技术-材料科学：表征与测试

CiteScore

5.50

自引率

0.00%

发文量

114

审稿时长

3.0 months

期刊介绍： Particle & Particle Systems Characterization is an international, peer-reviewed, interdisciplinary journal focusing on all aspects of particle research. The journal joined the Advanced Materials family of journals in 2013. Particle has an impact factor of 4.194 (2018 Journal Impact Factor, Journal Citation Reports (Clarivate Analytics, 2019)). Topics covered include the synthesis, characterization, and application of particles in a variety of systems and devices. Particle covers nanotubes, fullerenes, micelles and alloy clusters, organic and inorganic materials, polymers, quantum dots, 2D materials, proteins, and other molecular biological systems. Particle Systems include those in biomedicine, catalysis, energy-storage materials, environmental science, micro/nano-electromechanical systems, micro/nano-fluidics, molecular electronics, photonics, sensing, and others. Characterization methods include microscopy, spectroscopy, electrochemical, diffraction, magnetic, and scattering techniques.