| Abstract
| - A simple direct mechanism for methane-to-methanol conversion has been investigated by first principles ona series of oxygen-precovered transition-metal surfaces. Energy barriers and reaction paths have been determinedfor three competing elementary processes by the nudged elastic band algorithm. Indicators of reactivity towardeach elementary step have been identified, providing significant insight into a rational search for a suitablecatalyst. The effect of chemical environment, local geometry, strain, and coadsorption have been addressed,and general guidelines have been identified. On the basis of this analysis, we suggest that upon suitableconditions O-dosed Ag surfaces could display considerable reactivity toward direct methane-to-methanolconversion.
|
