高等学校化学学报2026，Vol.47Issue(2)：97-105,9.DOI:10.7503/cjcu20250266
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
摘要
Abstract
In this work,a series of CN-B@M2 catalysts composed of B and bimetallic atoms with nitrogen reduction reaction(NRR)activity were screened by high-throughput density functional calculations.CN-B@Fe2,CN-B@Tc2,CN-B@Os2,and CN-B@Re2 were considered as catalysts with good selectivity and NRR activity,with the limiting potentials(UL)of-0.24,-0.34,-0.31 and-0.38 V,respectively.Calculation results show that the adsorption configuration of N2 at B@M2 shows a periodic evolution,and adsorption configuration and energy are regulated by d-band center.UL shows a volcanic distribution with adsorbed N2 charge.B@M2 catalyst with moderate electron donor capacity shows excellent NRR activity.Descriptor Φ used to describe electron donating ability is constructed by quantifying atom electronic properties and topology structure of catalysts.Φ shows a strong linear correlation with adsorption energy,and describes limiting potential of NRR by volcano diagram.Φ and intrinsic properties of catalyst are used as features to predict the adsorption energy and UL.Gradient boosting regression(GBR)is considered the most appropriate method for building a machine learning prediction model due to an R2 of 0.99.This work provides novel insights into the design of rational and efficient NRR catalysts and construction of their descriptors.关键词
氮还原/高通量计算/机器学习/供电子能力描述符Key words
Nitrogen reduction/High-throughput computing/Machine learning/Descriptor of supply electrons ability分类
化学化工引用本文复制引用
赵迎,杨海迪,柴玉春,高帅帅,原鹏飞,陈雪波..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[J].高等学校化学学报,2026,47(2):97-105,9.基金项目
国家自然科学基金(批准号:22503078)、山东省重点研发计划项目-竞争性创新平台(批准号:2024CXPT036)和山东省泰山学者工程项目(批准号:tstp20240844)资助. Supported by the National Natural Science Foundation of China(No.22503078),the Key Research and Development Program of Shandong Province-Competitive Innovation Platforms,China(No.2024CXPT036)and the Program of Taishan Scholars of Shandong Province,China(No.tstp20240844). （批准号:22503078）
