催化电子捐赠的机器学习描述符: 预测氮固定中的吸附能和极限电位
赵迎, 杨海迪, 柴玉春, 高帅帅, 原鹏飞, 陈雪波

Machine Learning Descriptors for Catalytic Electron Donation: Predicting Adsorption Energies and Limiting Potentials in Nitrogen Fixation
ZHAO Ying, YANG Haidi, CHAI Yuchun, GAO Shuaishuai, YUAN Pengfei, CHEN Xuebo
Fig.6 NRR reaction paths on CN⁃B@Fe2(A), CN⁃B@Tc2(B), CN⁃B@Re2(C) and CN⁃B@Os2(D)
Insets: structural diagram represents the adsorption configuration of each step of reaction.