Investigating the innate selectivity issues of methane to methanol: consideration of an aqueous environment
Rhys J. Bunting, Peter S. Rice, Jillian M. Thompson, P. Hu
Abstract
molecular dynamics calculations. The water solvent is modelled explicity, with each water molecule given the same level of theory as the metal surface and surface species. Free energy profiles for these steps are generated by umbrella sampling. It is found that an aqueous environment has a considerable effect on the kinetics of the elementary steps yet has little effect on the methane/methanol selectivity-conversion limit. Despite this, we find that the aqueous phase promotes the C-OH pathway for methanol formation, which could enhance the selectivity for methanol formation over that of other oxygenates.
Topics & Concepts
SelectivityMethaneMethanolAqueous solutionChemistryAqueous two-phase systemOrganic chemistryCatalysisPhase Equilibria and ThermodynamicsCO2 Reduction Techniques and CatalystsProcess Optimization and Integration