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Multiscale modelling unveils how mesoscopic mass transport determines the electrocatalytic activity
Xinnan Mao1,2, Xuewei Hao1, Zhiwei Liu1
1State Key Laboratory of Bioinspired Interfacial Materials Science, Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou 215123, China. lwang22@suda.edu.cn.
None:
We develop a multiscale model that combines density functional theory, microkinetic simulation, and mass-transport modeling to link microscopic mechanisms of the oxygen reduction reaction (ORR) to macroscopic electrocatalytic performance. By resolving potential-dependent surface concentrations of H+, OH-, and O2 at Pt electrodes, the model captures local pH effects and accurately describes the influence of active site density on the ORR half-wave potential. Our model successfully reproduces experimental measurements and highlights the role of mesoscopic mass transport in predicting the electrocatalytic activity.
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