A standardized dataset of CO-TPD spectra on transition-metal single-crystal surfaces

Temperature-programmed desorption (TPD) is a fundamental technique in surface science and heterogeneous catalysis for characterizing adsorption behavior, and for extracting key parameters such as adsorption energy. However, the majority of existing TPD data is accessible in the form of published images, which lacks structured and quantitative datasets. This constrains its utility for rigorous quantitative analysis and computational modelling. Using carbon monoxide (CO) which is a widely adopted probe molecule, a curated and standardized dataset of CO-TPD is constructed, encompassing 14 transition-metal single-crystal surfaces, including copper (Cu) and ruthenium (Ru). By systematically extracting numerical data points from published spectra and applying normalization, essential spectral features such as peak shape are fully preserved. The dataset also documents relevant experimental parameters, including heating rates, and was developed using a standardized protocol for data collection and quality control. This resource serves as both a reference library to support the deconvolution of TPD spectra from complex catalysts and an experimental benchmark for calibrating parameters in theoretical models. By providing a reliable and accessible data function, this work advances the microscopic understanding and the rational design of catalyst active centers.