双功能
析氧
过电位
催化作用
密度泛函理论
化学
石墨烯
异质结
电化学
材料科学
化学工程
物理化学
纳米技术
计算化学
光电子学
工程类
生物化学
电极
作者
Xue Bai,Sen Lu,Pei Song,Zepeng Jia,Zhikai Gao,Tiren Peng,Zhiguo Wang,Qi Jiang,Hong Cui,Weizhi Tian,Rong Feng,Zhiyong Liang,Qin Kang,Hongkuan Yuan
标识
DOI:10.1016/j.jcis.2024.03.073
摘要
Oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) are essential for the development of excellent bifunctional electrocatalysts, which are key functions in clean energy production. The emphasis of this study lies in the rapid design and investigation of 153 MN4–graphene (Gra)/ MXene (M2NO) electrocatalysts for ORR/OER catalytic activity using machine learning (ML) and density functional theory (DFT). The DFT results indicated that CoN4–Gra/Ti2NO had both good ORR (0.37 V) and OER (0.30 V) overpotentials, while TiN4–Gra/M2NO and MN4–Gra/Cr2NO had high overpotentials. Our research further indicated orbital spin polarization and d-band centers far from the Fermi energy level, affecting the adsorption energy of oxygen-containing intermediates and thus reducing the catalytic activity. The ML results showed that the gradient boosting regression (GBR) model successfully predicted the overpotentials of the monofunctional catalysts RhN4–Gra/Ti2NO (ORR, 0.39 V) and RuN4–Gra/W2NO (OER, 0.45 V) as well as the overpotentials of the bifunctional catalyst RuN4–Gra/W2NO (ORR, 0.39 V; OER, 0.45 V). The symbolic regression (SR) algorithm was used to construct the overpotential descriptors without environmental variable features to accelerate the catalyst screening and shorten the trial-and-error costs from the source, providing a reliable theoretical basis for the experimental synthesis of MXene heterostructures.
科研通智能强力驱动
Strongly Powered by AbleSci AI