density_2.5.pdf

Radial number density profiles of the carbonyl oxygen (red) and vinylic carbon (blue) in the substrate (solid lines) and product (dashed lines) as well as of ethene (yellow) in the 2.5 nm pores obtained from a 0.85 μs simulation in a model pore containing one catalyst in the center (a) or two catalysts close to the pore mouth (b). The shaded areas indicate the configurational space accessible by the boron atom (purple) of the anion, the molybdenum atom (blue) of the cation and the silanol oxygen (yellow).