With the rapid development of renewable energy generation technologies,electrocatalytic conversion of small molecules such asH2O,CO2,and N2 has demonstrated broad application prospects in clean energy production and high-value chemical synthesis.Electrocatalytic technology can convert intermittent renewable energy sources such as solar and wind power into storable chemical energysuch as H2,carbon-based fuels (e.g.,CH4,CH3OH),and nitrogen-containing compounds (e.g.,NH3),and represents an importanttechnological pathway towards the goal of “ dual carbon” . However,the complex multiphase reaction processes in electrocatalyticsystems involve strong coupling effects across multiple physical fields including electrochemistry,mass transfer,and heat transfer,makingit difficult for traditional experimental methods to fully elucidate their intrinsic mechanisms,which limits the further development ofelectrocatalytic technologies. Finite element numerical simulation can be utilized to describe and optimize electrocatalytic systems basedon experimental data,with the advantages of high accuracy,fast calculation speed,and intuitive solution process. The purpose of thispaper is to introduce the advantages of finite element numerical simulation and to present recent advances in finite element numericalsimulation in the field of electrocatalytic systems of energy-related small molecules. This paper reviews the progress of research in threekey areas:catalyst structure design,reaction condition control,and reactor design. Finally,the prospective development direction of finiteelement numerical simulation in the field of electrocatalytic systems is prospected. Finite element numerical simulation is evolving from anauxiliary analysis tool to an important driving force for the optimization of electrocatalytic systems. With the advancement ofcomputational methods and multidisciplinary cross-fertilization,finite element numerical simulation is expected to play a greater role inthe analysis of proton-coupled electron transfer mechanism,industrial-scale electrolyzer scale-up and other key issues,accelerating thepractical application of energy small molecule electrocatalytic technology.

聂全灏(2000—),男,山东聊城人,硕士研究生。E-mail:19862516923@mail.dlut.edu.cn

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NIE Quanhao,SONG Xuedan,LIU Shuo,et al. Advances in the application of finite element numerical simulations toelectrocatalytic reduction systems of energy-related small molecules[J].Clean Coal Technology,2025,31(4):1−13.