Oxygen Reduction Reaction Mechanism on the Square Paddle-Wheel Cage Site of TM-BTC (TM=Mn, Fe, Cu) Metal-Organic Framework
نویسندگان
چکیده
Our study examined the mechanism of oxygen reduction reactions (ORR) at square paddle-wheel cage active site TM-BTC metal-organic frameworks (MOFs), where TM is a transition metal, Mn, Fe, or Cu. We used combination density functional theory (DFT) and microkinetic calculations to investigate this mechanism. By using small cluster for modeling structure, we successfully reproduced experimental trend ORR activity in systems: Mn-BTC > Fe-BTC Cu-BTC. also found that unusual experiments Mn Fe systems originates from strength OH adsorption on these systems. The system exhibits higher than due its weaker groups. A very strong makes final step sluggish, hence hindering process.
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ژورنال
عنوان ژورنال: Journal of Mathematical and Fundamental Sciences
سال: 2022
ISSN: ['2337-5760', '2338-5510']
DOI: https://doi.org/10.5614/j.math.fund.sci.2022.54.2.2