Abstract
Methyl formate (MF) has been considered an attractive hydrogen carrier alternative fuel due to its high energy density, ease of storage and transport, and low boiling point (32o C @ 1 atmosphere) liquid. However, the low number of publications on efficient anodic catalysts is impeding the development of a direct methyl formate fuel cell (DMFFC).In this study, a first-principles density functional theory (DFT) calculation was performed to study the MF electro-oxidation on the surface of the Pt3Pd3Sn2 (111) alloy. This surface was proven to be the most active in the anodic oxidation of other small organic molecules1,2. A detailed thermochemistry and kinetics study of MF oxidation was carried out to determine the active sites, most probable reaction pathway for the oxidation of CH3OCHO to CO2, and analyzed the dehydrogenation steps via direct (HCOOH pathway) and indirect (CO pathway) mechanisms.The potential required for complete oxidation of MF to CO2 is 0.66 V. The study revealed that Sn plays an essential role in the mitigation of CO poisoning through water activation and surface oxide reaction mechanisms in a bifunctional manner. Furthermore, based on our findings, Pt and Pd work synergistically to enhance the utilization of active sites for the initiation of MF oxidation and promote HCOOH oxidation, which accelerates the kinetics of the electrochemical reaction.
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