Adsorption and desorption of acetone by TiO2 clusters: Transition state theory and sensing analysis

ChemPhysMater Pub Date : 2023-10-01 DOI:10.1016/j.chphma.2023.05.001

Mudar Ahmed Abdulsattar , Tasneem Hassan Mahmood , Hussein Hakim Abed , Hayder M. Abduljalil

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引用次数: 1

Abstract

TiO₂ cluster sensitivity to acetone adsorption using transition state theory is investigated. Ti₁₀O₂₀ cluster is used to perform the calculations using density functional theory with dispersion corrections. Adsorption state and transition state are calculated via thermodynamic energies, i.e., Gibbs free energy of adsorption and activation. Reaction rate, response, response time, and recovery time as a function of temperature and acetone concentration are calculated. Acetone burning in the air due to autoignition is considered using a logistic function. The results of the theory are compared with available experimental findings that revealed the quality of both theoretical and experimental results. The response time decreases with respect to acetone concentration. On the other hand, the recovery time in the desorption phase increases with acetone concentration. The temperature of maximum response is 356 °C, while the maximum response value is 2.9.

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TiO2簇对丙酮的吸附与解吸:过渡态理论与传感分析

利用过渡态理论研究了TiO2簇对丙酮吸附的敏感性。Ti10O20簇使用密度泛函理论和色散校正来执行计算。吸附态和过渡态通过热力学能，即吸附和活化的吉布斯自由能来计算。计算反应速率、响应、响应时间和恢复时间作为温度和丙酮浓度的函数。丙酮由于自燃而在空气中燃烧，用逻辑函数来考虑。将理论结果与现有的实验结果进行了比较，揭示了理论和实验结果的质量。反应时间随丙酮浓度的增加而减小。另一方面，解吸阶段的回收时间随丙酮浓度的增加而增加。最大响应温度为356℃，最大响应值为2.9℃。

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

ChemPhysMater

CiteScore

3.90

自引率

0.00%

发文量