[ACS Catalysis] 我室傅钢教授和万惠霖教授发表论文:How high valence transition metal spreads its activity over non-metal oxoes: A proof-of-concept study

我室傅钢教授和万惠霖教授在 ACS Catalysis 发表论文:How high valence transition metal spreads its activity over non-metal oxoes: A proof-of-concept study

论文链接:http://pubs.acs.org/doi/abs/10.1021/acscatal.7b01498

摘要:

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 increasing 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).