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Updated: Aug 10, 2025

Synthesis and Characterization of Functionalized Metal-organic Frameworks
Published on: September 5, 2014
Modulating the Energetics of C-H Bond Activation in Methane by Utilizing Metalated Porphyrinic Metal-Organic
Anjali Ganai1, Biswajit Ball1, Pranab Sarkar1
1Department of Chemistry, Visva-Bharati University, Santiniketan 731235, India.
Abstract:
In recent years, much effort has been directed toward utilizing metal-organic frameworks (MOFs) for activating C-H bonds of light alkanes. The energy demanding steps involved in the catalytic pathway are the formation of metal-oxo species and the subsequent cleavage of the C-H bonds of alkanes. With the intention of exploring the tunability of the activation barriers involved in the catalytic pathway of methane hydroxylation, we have employed density functional theory to model metalated porphyrinic MOFs (MOF-525(M)). We find that the heavier congeners down a particular group have high exothermic oxo-formation enthalpies ΔHO and hence are associated with low N2O activation barriers. Independent analyses of activation barriers and structure-activity relationship leads to the conclusion that MOF-525(Ru) and MOF-525(Ir) can act as an effective catalysts for methane hydroxylation. Hence, ΔHO has been found to act as a guide, in the first place, in choosing the optimum catalyst for methane hydroxylation from a large set of available systems.
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