【摘要】 通过建立钒磷氧催化剂活性晶相（VO）₂P₂O₇团簇的结构模型，对反应物NO、NH₃在V₂P₂O₁₅H₁₂团簇表面的吸附特性进行了密度泛函（DFT）模拟计算。结果表明，NO分子在团簇表面O1位点的吸附能为-36.62 k J/mol，为物理吸附；NO分子在O₂、O₃位点的吸附能分别为-74.95 k J/mol和-47.31 k J/mol，为化学吸附。NH₃能够在团簇表面的L酸和B酸形成稳定的化学吸附。结合吸附结果对脱硝反应机理进行了推导，（VO）₂P₂O₇表面的脱硝反应同时遵循L-H和E-R机制。更多还原

【Abstract】 In this paper,the adsorption properties of NO and NH₃on the surface of the V₂P₂O₁₅H₁₂cluster were calculated by density flooding （DFT） simulations by modelling the structure of the clusters of the active crystalline phase（VO）₂P₂O₇of the vanadium-phosphorus-oxygen catalyst.The results showed that the adsorption energy of NO molecules on the O1 site of the cluster surface was-36.62 k J/mol,which was physical adsorption,while the adsorption energy of NO molecules on the O2 and O3 sites were-74.95 k J/mol and-47.31 k J/mol,respectively,which was chemisorption.NH₃could form stable chemisorption on the L and B acids of the cluster surface.The denitrification reaction mechanism was deduced in conjunction with the adsorption results,and the denitrification reaction on the（VO）₂P₂O₇surface followed both L-H and E-R mechanisms.更多还原