Ahmad Nuruddin, Adhitya Gandaryus Saputro, Syauqi Abdurrahman Abrori, Arifin Luthfi Maulana, Virgiawan Listanto Rahagung, Mohammad Kemal Agusta, Fadjar Fathurrahman, Amrina Mustaqim, Hermawan Kresno Dipojono
Our study examined the mechanism of oxygen reduction reactions (ORR) at the square paddle-wheel cage active site of TM-BTC metal-organic frameworks (MOFs), where TM is one of the transition metals Mn, Fe, or Cu. We used a combination of density functional theory (DFT) and microkinetic calculations to investigate this mechanism. By using a small cluster for modeling the TM-BTC active site structure, we successfully reproduced the experimental trend of ORR activity in the TM-BTC systems: Mn-BTC > Fe-BTC > Cu-BTC. We also show that the unusual ORR activity trend from experiments for Mn and Fe systems originates from the strength of OH adsorption on these systems. The Mn-BTC system exhibits higher ORR activity than the Fe-BTC system due to its weaker adsorption of OH groups. A very strong OH adsorption makes the final OH reduction step sluggish, hence hindering the ORR process. © 2022 Published by ITB Institut for Research and Community Service.
Advanced Functional Materials Research Group, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung, 40132, Indonesia; Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung, 40132, Indonesia; Engineering Physics Department, Institut Teknologi Sumatera, Jl. Terusan Ryacudu, Way Huwi, Lampung, 35365, Indonesia
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