Journal of Mathematical and Fundamental Sciences
Vol. 54 No. 2 (2022)

Oxygen Reduction Reaction Mechanism on the Square Paddle-Wheel Cage Site of TM-BTC (TM=Mn, Fe, Cu) Metal-Organic Framework

Ahmad Nuruddin (Advanced Functional Materials Research Group, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132, Indonesia)
Adhitya Gandaryus Saputro (Advanced Functional Materials Research Group, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132, Indonesia)
Syauqi Abdurrahman Abrori (Advanced Functional Materials Research Group, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132, Indonesia)
Arifin Luthfi Maulana (Advanced Functional Materials Research Group, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132, Indonesia)
Virgiawan Listanto Rahagung (Advanced Functional Materials Research Group, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132, Indonesia)
Mohammad Kemal Agusta (Advanced Functional Materials Research Group, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132, Indonesia)
Fadjar Fathurrahman (Advanced Functional Materials Research Group, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132, Indonesia)
Amrina Mustaqim (Engineering Physics Department, Institut Teknologi Sumatera Jl. Terusan Ryacudu, Way Huwi, Lampung 35365, Indonesia)
Hermawan Kresno Dipojono (Advanced Functional Materials Research Group, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132, Indonesia)

Article Info

Publish Date
28 Dec 2022

Abstract

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 a transition metal, 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 found that the unusual ORR activity trend in 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.

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Journal Info
Journal of Mathematical and Fundamental Sciences
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Abbrev

jmfs

Publisher

Institut Teknologi Bandung

Subject

Astronomy Chemistry Earth & Planetary Sciences Mathematics Physics

Description

Journal of Mathematical and Fundamental Sciences welcomes full research articles in the area of Mathematics and Natural Sciences from the following subject areas: Astronomy, Chemistry, Earth Sciences (Geodesy, Geology, Geophysics, Oceanography, Meteorology), Life Sciences (Agriculture, Biochemistry, ...