How High Valence Transition Metal Spreads Its Activity over Nonmetal Oxoes: A Proof-of-Concept Study

Here we present a comprehensive survey on identification of the active sites for n-butane activation over binary vanadium phosphorus oxides. Density functional theory calculations show that the activity can be spread over all P=O sites through -OP- chain(s). With an increase in the -OP- chain(s), the activities are gradually decayed. We demonstrate that such a tendency can be quantitatively described by the center of P=O lone-pair band (epsilon(Ip)).