Methane (CH4), an abundant domestic energy resource, is difficult to transport because it is a gas. The conversion of CH4 into a liquid surrogate, e.g., into methanol (CH3OH), will make the transportation more cost efficient. Currently, the conversion CH4 to CH3OH is expensive and uses strong corrosive acids and high-temperature syntheses. Our[CT1] goal is to find a better catalyst to convert CH4 to CH3OH. Our current studies model novel bifunctional activation routes to methane catalysis. The model bifunctional catalyst contains two functional groups – one is a metal (Lewis acid) and the other is a non-metal (Lewis base) that is used for the cooperative activation of methane. By using density functional theory methods, multiple quantum chemical simulations are carried out to find the transition states of various metal complexes with CH4 and compare the results to find the lowest activation energy.

Modeling bifunctional routes to alkane activation with various metal complexes

ACS Spring Meeting 2021

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