Dynamic reconstruction of electrocatalysts during CO2 reduction reactions

CO₂RR is considered a promising route for converting CO₂ into useful fuels and value-added chemicals using renewable electricity. However, a fundamentals challenges has become increasingly clear: the catalysts used in CO₂RR rarely remain static. Instead, their structure, composition, and surface chemistry continuously reconstruct under operating conditions, profoundly influencing performance.

A new review published in Science China Chemistry by Zama Jan, Qingfeng Guo, Jianrui Zhang, Xiangyang Li, and Yaqiong Su provides the most comprehensive overview to date of how dynamic reconstruction governs catalytic activity, product selectivity, and operational stability during CO₂RR. The authors describe how atomic migration, redox driven phase transitions, and facet-dependent evolution construct new active sites including vacancies, grain boundaries, heterointerfaces, and defect-rich surfaces that can either enhance or degrade catalytic performance.

The review summarizes advanced in in-situ and operando characterization, including (XRD), XAS), Raman spectroscopy, and scanning probe microscopy. Combined with density functional theory (DFT) modeling, these techniques provide atomic-level insights into adsorbate interactions, electronic structure alterations, and intermediate formation during CO₂RR. Furthermore, also discusses strategies to intentionally regulate reconstruction, such as heteroatom doping, electrolyte engineering, and pulsed electrolysis, which can steer catalyst evolution towards more stable and efficient configurations.

By integrating experimental observations with theoretical predictions, the authors outline design principles for reconstruction-aware catalysts and identify future directions including machine-learning guided dynamic modeling and self-healing electrocatalysts systems. In conclusions, this comprehensive synthesis provides an essentials framework for advancing CO₂RR technology towards scalable, durable, and economically viable carbon-neutral production.

Corresponding author and Research group leader:

Prof. Yaqiong Su, Prof. Xiangyang Li, Dr. Jianrui Zhang

Organization: Xi’an Jiaotong University

Email: yqsu1989@xjtu.edu.cn