Interpretation of H2‑TPR from Cu-CHA Using First-Principles Calculations

Dataset related to the article with the same title and authors: Interpretation of H2‑TPR from Cu-CHA Using First-Principles Calculations The zip file contains selected structures and a README.txt file with additional information.本数据集对应一篇同名同作者的学术论文： 《基于第一性原理计算（First-Principles Calculations）解析Cu-CHA的氢气程序升温还原（H₂-TPR）结果》 该压缩包内含精选结构文件与一份附带补充信息的README.txt文档。