<br/>Methanol is a sustainable alternative to conventional fossil fuels, but its synthesis from methane currently requires high temperatures and pressures in a multi-step industrial process. In contrast, direct conversion of methane is a desirable route for which large-scale feasibility is unknown, and selectivity is hindered by the more thermodynamically favorable complete oxidation of methane to CO and CO2.<br/>Here, we give insights into the direct conversion of the methane-to-methanol derived from first-principles and microkinetics. In more detail, we consider the effect of water on the energy landscape and its implications for the turnover frequency (TOF) and degree of rate control (DRC) under different operating temperatures. Finally, we extend the model to consider several other metal-substituted systems, comparing the kinetic predictions based on the respective energy landscapes and using linear scaling relations to derive a more general model system.

Direct catalytic conversion of methane-to-methanol in SSZ-13: First-principles insights

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.