Multiscale dynamic electrocatalysts: Reconstruction mechanism, in-situ characterization and pathway regulation

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Inorg. Chem. Front., 2026, Accepted ManuscriptDOI: 10.1039/D6QI01298A, Review ArticleZhishuo Fu, yanxue Chao, Suping Li, Lei Wang, Jianping LaiDriven by the global implementation of carbon neutrality strategies, electrocatalysis has evolved into a core techno…

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Multiscale dynamic electrocatalysts: Reconstruction mechanism, in-situ characterization and pathway regulation

Abstract

Driven by the global implementation of carbon neutrality strategies, electrocatalysis has evolved into a core technology for the conversion and storage of renewable energy, with vital practical applications in green hydrogen production, CO₂ electroreduction, and nitrogen reduction. Electrocatalytic reactions represent dynamically coupled multiscale processes that extend from the atomic scale through molecular and mesoscopic regimes to the macroscopic level, and the intrinsic dynamic reconstruction of electrocatalysts under practical working conditions stands as a decisive factor governing catalytic performance. To date, research on catalyst dynamic reconstruction is plagued by multiple bottlenecks: ambiguous coupling mechanisms linking dynamic reconstruction and reaction pathways, formidable obstacles to the in-situ identification of transient intermediates, inconsistency between theoretical models and authentic electrochemical environments, as well as the inability to achieve directional modulation of catalytic pathways. Centered on the viewpoint of multiscale dynamics, this paper elucidates the triggering principles of catalyst dynamic reconstruction and the inherent essence for tuning reaction pathways, summarizes the applications of multiscale insitu/operando characterization techniques in deciphering dynamic structural variations and transient intermediate species, and establishes full-process regulation strategies for reaction pathways. Furthermore, this work sorts out the structure-activity correlation among multiscale dynamic structural evolution, intermediate transformation and catalytic pathway progression, puts forward an innovative research paradigm integrating in-situ characterization, theoretical computation and artificial intelligence, and defines feasible routes for the synergistic optimization of catalytic activity, selectivity and durability. The conclusions provide multiscale theoretical foundations and technical references for the industrial translation of electrocatalytic technologies and the realization of global carbon neutrality targets.

• This article is part of the themed collections: 2026 Inorganic Chemistry Frontiers HOT Articles and 2026 Inorganic Chemistry Frontiers Review-type Articles