Molecular dynamics for electrocatalysis: Mechanism explanation and performance prediction

Molecular dynamics for electrocatalysis: Mechanism explanation and performance prediction

Designing low-cost, high-performing electrocatalysts is key to green energy development, yet relying solely on the ''synthesis-characterization'' catalyst screening model is time-consuming and costly. There are two main applications for Molecular dynamics (MD) simulations in elec...

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Bibliographic Details
Main Authors: Yue Wang, Haodong Shao, Chengxu Zhang, Feng Liu, Jianqiang Zhao, Sanyuan Zhu, Michael K.H. Leung, Jue Hu
Format: Article
Language:English
Published: Elsevier 2023-09-01
Series:Energy Reviews
Subjects:
Molecular dynamics simulations
Electrocatalysis
Electrolyte solution
Explain the mechanism
Predictive performance
Online Access:http://www.sciencedirect.com/science/article/pii/S2772970223000159

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http://www.sciencedirect.com/science/article/pii/S2772970223000159

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