Theoretical Parameter-Free Analysis Model for Temperature-Programmed Desorption (TPD) Spectra.

Abstract

This paper proposes a parameter-free mathematical model of analyzing either monosite or multisite temperature-programmed desorption (TPD) spectra. By linearizing the integral function difference, the desorption kinetic parameters, such as the desorption order n, the desorption activation energy Ed, and the pre-exponential factor ν, can be extracted simultaneously with promising accuracy. A custom “ant” is further established in the model to explore the spectra by a “prediction–correction” loop, and the kinetics and the coverage distribution of the individual peak in the spectra can be solved sequentially. Meanwhile, eight cases on spectrum analysis, including but not limited to the spectrum with coverage-dependent kinetics, the spectrum affected by the noise, the practical spectrum, are demonstrated to fully understand the model’s principle, process, and application. Moreover, the model optimization and resolution limitation are further discussed to stimulate the future potential of the innovative parameter-free model.