Abstract Temperature-programmed reduction (TPR) and temperature-programmed desorption (TPD) are techniques widely used for catalyst characterization, providing information about active sites. However, results from these experiments are usually interpreted with the aid of empirical models, based on the representation of reduction or desorption profiles as summations of empirical reference curves. In this context, phenomenological approaches can present several advantages over this traditional empirical approach, as in this case the extracted information can be based on theoretical models that allows for a deeper understanding of the catalyst properties. For this reason, in the present work, empirical and phenomenological modelling approaches are evaluated for the quantitative analysis of H2-TPR and NH3-TPD profiles, obtained from the characterization of Ni/SiO2 and Al2O3 alumina catalysts, respectively, and results from both approaches are thoroughly compared and discussed for the first time. Our results, obtained from the fitting of both modelling approaches to the whole experimental profile by using nonlinear regression, indicate that the phenomenological modelling approach can be considered better and should therefore be preferred, as it allows for significantly more accurate quantification and correct discrimination of distinct active sites, in addition to simultaneously enabling the determination of reduction or desorption kinetics parameters.

中文翻译：

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定量程序升温还原 (TPR) 和解吸 (TPD) 分析的现象学方法

摘要 程序升温还原 (TPR) 和程序升温脱附 (TPD) 是广泛用于催化剂表征的技术，可提供有关活性位点的信息。然而，这些实验的结果通常在经验模型的帮助下进行解释，基于还原或解吸曲线的表示作为经验参考曲线的总和。在这种情况下，现象学方法可以呈现出优于这种传统经验方法的几个优点，因为在这种情况下，提取的信息可以基于理论模型，从而可以更深入地了解催化剂的性质。因此，在目前的工作中，对 H2-TPR 和 NH3-TPD 剖面的定量分析评估了经验和现象学建模方法，分别从 Ni/SiO2 和 Al2O3 氧化铝催化剂的表征中获得，并且首次对两种方法的结果进行了彻底的比较和讨论。我们的结果是通过使用非线性回归将两种建模方法拟合到整个实验曲线中获得的，表明现象学建模方法可以被认为更好，因此应该是首选，因为它允许更准确的量化和正确区分不同的活性位点，此外还可以同时确定还原或解吸动力学参数。