Detecting Framework Distortions Predicted by Hybrid-DFT: An Opportunity to Improve the M1 Catalyst.

Scanning transmission electron microscopy imaging of the MoVNbTe-oxide used as a catalyst for oxidative dehydrogenation and partial oxidation establishes anisotropic scattering projections of atom columns composed of Mo and V atoms which image the catalytically active S2 site and were predicted to be distorted by hybrid density functional theory calculations. These distortions of the S2 sites toward empty hexagonal channels created by the removal of [TeO]2+ entities experimentally corroborate that controlled partial occupancy of (TeO)n chains in the hexagonal channels of the MoVNbO-framework provides a means to introduce polarons and thereby increase the catalytic reactivity and selectivity of this catalyst.