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SUMMARYPlatinum (Pt) is the most commonly used catalyst in fuel cell systems because of its high efficiency. However, pure Pt is poisoned by carbon monoxide, which is an intermediate reaction product in fuel cell systems. Although PtRu alloys are considered to be promising anodic catalysts for commercial direct methanol fuel cells (DMFC), they are limited by slow reaction kinetics, which reduces the performance of the fuel cells and increases cost. Thus, the main objective of this study is to investigate the addition of potential metals to PtRu, specifically, nickel, Ni, and iron, Fe, to improve the reaction kinetics. This study analyzes the nano-catalyst structures using Materials Studio DMol3. The adsorption energy, free energy, vibrational frequencies and total electronic charge density were also calculated as a function of ground-state properties using the density functional theory (DFT). The simulation results indicate that PtRuNiFe has the potential to improve the performance of the catalyst due to the lower calculated adsorption energies and the presence of Fe 2+ and Ni 2+ ions, which increases the electron density. Finally, this study concludes that PtRuFeNi/multi-walled carbon nanotube (MWCNT) shows a comparable performance to PtRu. However, it is observed that PtRuFeNi/MWCNT is more stable and has a higher reaction rate than PtRu.

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