A method MoP denitrification catalyst active site identification

One kind of molybdenum phosphide catalysts denitrification method of identifying the active site. Which features the use of periodic DFT Method of nitrogen compounds in MoP surface HDN reaction process by studying the adsorption nitrogen-containing compound in MoP surface gradually hydrogenation, denitrification mechanism of adsorption analysis of the structure, thermodynamics and elementary reaction force parameters and response network, the use of the energy barrier decomposition reaction rate and electron structure analysis methods to identify efficient MoP denitrification catalyst active sites. Study MoP denitrification catalyst active sites convenient, fast, accurate and conserve resources by using the method.