Fig. 6: Elucidation of different CH4 oxidation pathways based on DFT calculation.
From: Insight into selectivity of photocatalytic methane oxidation to formaldehyde on tungsten trioxide
Energy diagrams of CH4 and H2O adsorption as well as CH4 activation on the surface of (a) WO3{001} and (b) WO3{110} at the active sites of Ob (blue line), Ot (red line) and W (green line). Atomic configurations for the corresponding steps in the simulation of (c) WO3{001} and (d) WO3{110} (red – O, orange – W, gray – C, white – H).
