Abstract
In recent years due to high usage of fuel cells, the development of novel catalysts to oxygen reduction reaction (ORR) with high efficiency is a fundamental principle. In current study, in acidic environment the performance of Al-zigzag-SiNT (9, 0), Al-armchair-SiNT (5, 5) and Al-chiral-SiNT (9, 3) to ORR were studied by theoretical models. Possible pathways for ORR on Al-zigzag-SiNT (9, 0), Al-armchair-SiNT (5, 5) and Al-chiral-SiNT (9, 3) via Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) were examined. The optimal mechanism to ORR on Al-zigzag-SiNT (9, 0), Al-armchair-SiNT (5, 5) and Al-chiral-SiNT (9, 3) from thermodynamic view point was proposed. The overpotential values on Al-zigzag-SiNT (9, 0), Al-armchair-SiNT (5, 5) and Al-chiral-SiNT (9, 3) surfaces are 0.34, 0.36 and 0.39 V, respectively. The calculated overpotential are lower than overpotential on platinum-based catalysts (0.45 V). Finally, the Al-zigzag-SiNT (9, 0) can be proposed as catalysts to ORR with high performance.
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