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资源简介：
DFT data for the paper: "Unlocking direct CO2 electrolysis to C3 products via electrolyte supersaturation Kun Qi, Yang Zhang, Onofrio Nicolas, Eddy Petit, Xiaoqiang Cui, Jingyuan Ma, Jinchang Fan, Huali Wu, Wensen Wang, Ji Li, Jiefeng Liu, Yupeng Zhang, Ying Wang, Guangri Jia, Jiandong Wu, Luc Lajaunie, Chrystelle Salameh, Damien Voiry" Cu100_I2.tar: Implicit solvent simulations Fig. S52 Cu100_24w_I2_diss.tar: Cu100 with 24 water molecules, metadynamics simultions of I2 dissociation Cu100_24w_xCO.tar: Cu100 with 24 water, metadynamics simulations of CO dimerization
创建时间：
2023-02-12
