ACTIVE SITE DESIGN BASED ON DUAL-ATOM CATALYSIS (DAC) FE AS AN OXYGEN REDUCTION REACTION CATALYST FOR FUEL CELL CATHODE MATERIALS

• Main Author: Fredericko Sumbowo, Joel
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/73084
• Institution: Institut Teknologi Bandung

<p align="justify">The oxygen reduction reaction (ORR) is a crucial process in the electrochemistry of fuel cell systems. It determines the magnitude of the current produced by the system. However, the ORR process at the cathode tends to be sluggish, requiring suitable electrocatalysts to accelerate the reaction. Various electrocatalysts have been developed to find catalysts with high activity and low production costs. In this study, the authors designed a dual-active site iron catalyst (DAC-Fe) system placed at the edges of nanoporous graphene. A computational method combining density functional theory and microkinetics was employed to evaluate the performance of the active sites in catalyzing the ORR process via both associative and dissociative pathways. It was found that the DAC-Fe catalysts with ortho configuration at the zigzag edges of graphene, (Fe2N6)o@z1, and para configuration within the graphene interior, (Fe2N6G-OH)p, exhibited comparable performance to commercially available platinum-based fuel cell catalysts, Pt(111). Furthermore, the (Fe2N6)o@z1 active site showed no barrier for oxygen dissociation, indicating its excellent ability to catalyze the ORR process through both associative and dissociative pathways. These findings were supported by turnover frequency analysis and surface adsorbate coverage of the active sites.