Methane’s low energy density and contribution to the greenhouse gas effect has emphasized the importance of converting methane to methanol. In this work, organometallic, single transition metal active site heterogeneous phthalocyanine catalysts have been designed to activate methane in a single step process. Copper and cobalt phthalocyanines, supported by TiN and BN substrates, have been studied using ab initio density functional theory (DFT) implemented in the Vienna ab initio software package (VASP). Titanium nitride (TiN) has potential as a substrate due to its metallic-like behavior and favorable optical properties. On the other hand, boron nitride (BN) substrate has graphene-like structure, which has been proved effective in methane catalysis. Results show an inverse relationship between the rate of C-H bond breakage and the metal-oxo species intermediate formation energy. A correlation between rate and formation energy has been further explored in active site metal charge state as a potential descriptor even in the presence of nonidealities, such as substrate vacancies and doping will also be discussed.

Ab initio study of organometallic phthalocyanine catalysts for the conversion of methane to methanol

ACS Spring 2022

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