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
Machine Learning Descriptors for Catalytic Electron Donation： Predicting Adsorption Energies and Limiting Potentials in Nitrogen Fixation
AIMD: Ab initio molecular dynamics.
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 |
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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.1 Modeling details(A) and screening procedures(B) of CN⁃B@M2 catalysts AIMD: Ab initio molecular dynamics. |
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