ACS Catalysis
ACS Catalysis
5 years ago

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

How High Valence Transition Metal Spreads Its Activity over Nonmetal Oxoes: A Proof-of-Concept Study
Huilin Wan, Pei Wang, Gang Fu
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 (εlp).

Publisher URL: http://dx.doi.org/10.1021/acscatal.7b01498

DOI: 10.1021/acscatal.7b01498

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