The global transition to sustainable energy depends on overcoming the inefficiencies of key electrochemical reactions, and the oxygen reduction reaction (ORR)—the core cathodic process in fuel cells and metal-air batteries—is no exception. While platinum (Pt)-based catalysts have long been the gold standard for ORR, their high cost and limited availability hinder large-scale commercialization. Metal-nitrogen-carbon (M-N-C) catalysts have emerged as promising alternatives, but their performance under real-world conditions has remained difficult to optimize due to a critical gap in understanding: traditional static research models cannot replicate the dynamic nature of electrochemical environments.
A team of researchers led by Jianming Li and Linkai Han from Ningbo University of Technology and Xiaoqi Wang from PetroChina Research Institute of Petroleum Exploration & Development has addressed this gap in a comprehensive review published in Nano Research . The study systematically synthesizes recent advances in dynamic ORR research, highlighting how the convergence of theoretical simulations and in-situ characterization is revolutionizing our understanding of catalyst behavior.
The team published their review in Nano Research on June 3, 2026.
“For decades, catalyst design has relied on static initial structures, but the electrochemical environment is inherently dynamic—electrolyte solvation, applied potential, pH changes, and ions all alter the catalyst’s structure and activity in real time,” said Linkai Han, lead author of the review and researcher at Ningbo University of Technology. “Our work bridges theory and experiment to reveal these dynamic processes, providing a roadmap for designing catalysts that perform optimally under practical operating conditions.”
The review details how dynamic DFT simulations—incorporating explicit/implicit solvation models, constant-potential frameworks, and pH/ion effects—have uncovered critical phenomena such as potential-dependent shifts in the rate-determining step (RDS) and dynamic structural evolution of M-N-C active sites. For example, simulations show that dual-atom M-N-C catalysts may undergo structural rearrangement under reaction potentials, forming more stable configurations that static models fail to predict.
On the experimental side, the team summarizes how in-situ characterization techniques have become indispensable for validating theoretical predictions. In-situ X-ray absorption spectroscopy (XAS) tracks changes in metal oxidation states and coordination environments, while in-situ Raman and Fourier transform infrared (FTIR) spectroscopy identify reaction intermediates in real time. Scanning tunneling microscopy (STM) further visualizes nanoscale structural dynamics, offering atomic-level insights into catalyst behavior.
“By combining these tools, we’ve clarified that the dynamic interfacial microenvironment—rather than static thermodynamic barriers—is the key regulator of ORR activity,” Han explained. “For instance, our review shows that interface water molecule networks and hydrogen bonding significantly influence proton transfer efficiency, with pH-dependent behavior rooted in solvent structure rather than just reaction thermodynamics.”
The study also highlights breakthroughs in cross-field applications, such as using dynamic simulation and in-situ characterization to improve catalyst stability— a major challenge for M-N-C materials in industrial settings. One cited example demonstrates a Fe-N-C catalyst that maintains 86% activity after 300 hours of operation, thanks to structural optimizations guided by dynamic research.
Looking forward, the team outlines three key directions for future research: optimizing the balance between computational efficiency and accuracy in dynamic simulations, leveraging machine learning to accelerate dynamic interface studies, and strengthening deep coupling between theory and in-situ experiments. These advances, the authors note, will not only benefit ORR catalysis but also guide the design of high-performance electrocatalysts for other reactions, from hydrogen evolution to nitrogen reduction.
“This review represents a paradigm shift—moving from static structure-based catalyst design to dynamic environment-aware engineering,” said Jianming Li, co-corresponding author and professor at Ningbo University of Technology. “By understanding how catalysts behave in real working conditions, we can unlock the full potential of M-N-C materials and accelerate the transition to sustainable energy systems.”
Other contributors include Jiemeng Luo, Yu Sun (Ningbo University of Technology), Huidi Yu, Yiheng Li, Xiaodan Liu (PetroChina Research Institute of Petroleum Exploration & Development).
This work was supported by the National Natural Science Foundation of China (22508197), the Start-up Foundation offered by the Ningbo University of Technology (2190011540029; 2190011540014).
D OI Link:
https://doi.org/10.26599/NR.2026.94908550
About Nano Research
Nano Research is a peer-reviewed, open access, international and interdisciplinary research journal, sponsored by Tsinghua University and the Chinese Chemical Society, published by Tsinghua University Press on the platform SciOpen. It publishes original high-quality research and significant review articles on all aspects of nanoscience and nanotechnology, ranging from basic aspects of the science of nanoscale materials to practical applications of such materials. After 18 years of development, it has become one of the most influential academic journals in the nano field. Nano Research has published more than 1,000 papers every year from 2022, with its cumulative count surpassing 8,000 articles. In 2025 InCites Journal Citation Reports, its 2025 IF is 9.4 (8.3, 5 years), and it continues to be the Q1 area among the four subject classifications. Nano Research Award, established by Nano Research together with TUP and Springer Nature in 2013, and Nano Research Young Innovators (NR45) Awards, established by Nano Research in 2018, have become international academic awards with global influence.
Nano Research
From Static Models to Dynamic Interfaces—Unlocking the Secrets of M-N-C Catalysts for Efficient Energy Conversion
3-Jun-2026