Oxygen Reduction Reaction on Two-Dimensional Silicene Surface: A Density Functional Theory Study

Public project summary

Are silicene sheets a proper and effective catalyst substitute for the material of platinum (Pt)? This study attempts to computationally identify efficient cathode catalysts in fuel cells, which can lead to deeper understanding of the process of oxygen reduction reaction (ORR). Platninum is one of the most commonly used catalysts used to catalyse ORR in fuel cells. However, in general platinum is expensive and limited in supply. Therefore, it is important to identify more economical and sustainable material as a cathode catalyst replacement for Pt. With reference from literature reviews of previous research, a detailed associative mechanism of ORR on chosen silicene surface is drafted. Calculations are developed with the use of the density functional theory (DFT) and with the use of open-source software called Quantum Espresso. A simulation of the adatoms and dimers interacting with the two-dimensional silicene sheet is conducted to obtain the final electronically stable coordinates of the respective atoms. Analysis will then be done on the results from these calculations...