Multiscale Modelling Unveils How Mesoscopic Mass Transport Determines the Electrocatalytic Activity

Key Points

• To understand how mesoscopic mass transport influences the electrocatalytic activity of processes like oxygen reduction reaction.
• Developed a multiscale model combining density functional theory, microkinetic simulation, and mass-transport modeling.
• Linked microscopic mechanisms to macroscopic performance of electrocatalysts.
• Identified key parameters affecting electrocatalytic performance in reactions.
• Demonstrated the interplay between mass transport and electrocatalytic activity in a detailed manner.