NO2 properties that affect its reaction with pristine and Pt-doped SnS2: a gas sensor study

IF 2.1 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Molecular Modeling Pub Date : 2024-11-26 DOI:10.1007/s00894-024-06223-5

Mudar Ahmed Abdulsattar

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Abstract

Context

The reaction of NO₂ with pristine and Pt-doped SnS₂ surfaces is investigated theoretically and compared with the experiment. Transition state theory formalism for gas sensors is adopted to present NO₂ gas sensing. The dissociation temperature at approximately 150 °C is found to be of great importance in NO₂ reactions. The adsorption and transition states of NO₂ with pristine and Pt-doped SnS₂ are calculated. Pt doping includes 0.5, 1, and 1.5% in accordance with available experimental results. The variation of thermodynamic quantities such as Gibbs free energy with Pt concentration and temperature is calculated. Transition state theory parameters that are suitable for the present sensor are determined. The results include the variation in response time with temperature, Pt concentration, and NO₂ concentration. Response and response time as a function of temperature are rarely investigated in theoretical calculations, which is one of the advantages of the present study. Optimum response temperature and Pt concentration are found. The results agree with available experimental results.

Methods

Density functional theory at the B3LYP level optimize molecular structures. 6-311G** basis set is used for all elements except Sn and Pt treated using SDD basis set. Gaussian 09 program and its facilities are used to perform present optimizations.

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影响其与原始和掺铂 SnS2 反应的 NO2 特性：气体传感器研究

背景从理论上研究了二氧化氮与原始和掺杂铂的 SnS2 表面的反应，并与实验进行了比较。采用气体传感器的过渡态理论形式来介绍二氧化氮气体传感。研究发现，约 150 ℃ 的解离温度在二氧化氮反应中非常重要。计算了原始和掺铂 SnS2 对 NO2 的吸附和过渡态。根据现有的实验结果，铂掺杂包括 0.5%、1% 和 1.5%。计算了吉布斯自由能等热力学量随铂浓度和温度的变化。确定了适合本传感器的过渡态理论参数。结果包括响应时间随温度、铂浓度和二氧化氮浓度的变化。理论计算中很少研究响应和响应时间与温度的函数关系，这也是本研究的优势之一。研究发现了最佳响应温度和铂浓度。方法密度泛函理论在 B3LYP 水平上优化分子结构。除使用 SDD 基集处理 Sn 和 Pt 外，所有元素均使用 6-311G** 基集。使用 Gaussian 09 程序及其工具来进行目前的优化。

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

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.