COMPUTATIONAL DESIGN OF NITROGEN DOPED GRAPHENE NANO RIBBON CATALYST FOR OXYGEN REDUCTION REACTION IN PROTON EXCHANGE MEMBRANE FUEL CELL

• Main Author: Fadhil Abdulkarim, Muhammad
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/41463
• Institution: Institut Teknologi Bandung

Fuel cell is an electrochemical device that uses Oxygen Reduction Reaction as a part of its overall scheme to generate electricity. The usage of platina-based catalyst in fuel cell’s Oxygen Reduction Reaction has been hampering a certain type of fuel cell called PEMFC from being used widely in terms of cost. A non-Pt catalyst is needed to make this particular type of catalyst competitive as a renewable energy source. This final project proposes the usage of Graphene Nano Ribbon-based catalyst as a candidate for oxygen reduction reaction. The study is conducted within theoretical calculation based on density functional theory, using a hybrid exchange correlation B3LYP and 6-31G(d,p) basis set. This study will focus on the adsorption of oxygen molecule, its subsequent protonation, and also the diffusion process within a set of configuration of nitrogen doping as a part of a whole oxygen reduction reaction. The calculation conducted in this study shows that there is a possibility for oxygen adsorption to happen with an end-on mode with the assistance of an OH molecule at the main active site of the catalyst model. By completing the reaction model with several other calculation, we were able to observe and compare the protonation and the diffusion process with a competing reaction. The conclusion is that while there is a possibility for a HOO* radical to form within the main active site, the subsequent reaction tends to follow the path of a more direct reduction within the main active site. Therefore minimalizing the effect of any pyridinic site as a secondary active site that actively participate in catalytic activity by adsorbing HOO* radicals and continuing the reduction process.