燃料化学学报（中英文）2026，Vol.54Issue(4)：180-190,11.DOI:10.1016/S1872-5813(26)60673-1
过渡金属单晶表面CO-TPD谱图的标准化数据集
A standardized dataset of CO-TPD spectra on transition-metal single-crystal surfaces
摘要
Abstract
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.关键词
CO-TPD/标准化数据集/过渡金属/单晶表面Key words
CO-TPD/standardized dataset/transition metal/single-crystal surfaces分类
化学化工引用本文复制引用
杨琳,武江红,王鹤..过渡金属单晶表面CO-TPD谱图的标准化数据集[J].燃料化学学报（中英文）,2026,54(4):180-190,11.基金项目
Supported by the Robotic AI-Scientist Platform of Chinese Academy of Sciences,National Natural Science Foundation of China(22372185),Youth Talent Development Program of SKLCC(2025BWZ009),Natural Science Foundation of Shanxi Province(202203021221219),Research on the Construction of Scientific and Technological Innovation Think Tank of Shanxi Association for Science and Technology(KXKT202542). （22372185）
