Abdulsattar Mudar Ahmed
Ministry of Science and Technology, Baghdad, Iraq.
J Mol Model. 2024 Nov 26;30(12):417. doi: 10.1007/s00894-024-06223-5.
The reaction of NO with pristine and Pt-doped SnS surfaces is investigated theoretically and compared with the experiment. Transition state theory formalism for gas sensors is adopted to present NO gas sensing. The dissociation temperature at approximately 150 °C is found to be of great importance in NO reactions. The adsorption and transition states of NO with pristine and Pt-doped SnS 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 NO 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.
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.
从理论上研究了NO与原始的和Pt掺杂的SnS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呈现NO气体传感。发现在大约150°C的解离温度对NO反应非常重要。计算了NO与原始的和Pt掺杂的SnS的吸附和过渡态。根据现有的实验结果，Pt掺杂包括0.5%、1%和1.5%。计算了诸如吉布斯自由能等热力学量随Pt浓度和温度的变化。确定了适用于当前传感器的过渡态理论参数。结果包括响应时间随温度、Pt浓度和NO浓度的变化。在理论计算中很少研究响应和响应时间随温度的函数关系，这是本研究的优势之一。找到了最佳响应温度和Pt浓度。结果与现有的实验结果一致。
在B3LYP水平上的密度泛函理论优化分子结构。除了使用SDD基组处理的Sn和Pt外，所有元素都使用6-311G**基组。使用高斯09程序及其工具进行当前的优化。
