Mesopore-Augmented Electrochemical CO2 Reduction on Nitrogen-Doped Carbon

The present dataset will contain the atomistic modeling associated with the manuscript with the same title. The dataset includes the optimized structures of each system in the attached spreadsheet and a model input file for the VASP simulation package. The spreadsheet contains the energy values and simple calculations of the adsorption and reaction energies associated with the CO2 reduction process.

本数据集收录了与同名稿件相关的原子建模内容。数据集涵盖了附加电子表格中每个系统的优化结构以及 VASP 模拟软件的模型输入文件。电子表格中包含了与二氧化碳还原过程相关的能量值和吸附反应能的简单计算。