N_2O在Rh(100)表面吸附机理的量子化学研究

在对三效催化剂(TWC)表面N2O的催化反应实验及理论研究的基础上,选用了在过渡金属催化体系量子化学理论研究中常用的密度泛函方法,采用CASTEP计算程序,交换相关函数采用PW91函数,计算了N2O在催化剂Rh(100)面上的化学吸附。计算结果显示:通过对N端吸附位和O端吸附位的N-N、N-O、Rh-N、Rh-O等键长和吸附能的比较,说明NO最有可能发生的是N端顶位吸附。

The research on Adsorption Mechanism of N2O on the Surface of Rh(100)

On the basis of experimental and theoretical studies on the catalytic reaction of N2O in the TWC,we caculated the chemi-adorption of N2O on Rh（100） surface with CASTEP program on the level of DFT（Density Functional Theory） which is usually used in theoretical studies on the system in transition metal catalysts.The PW91 function is used as the exchange-correlation function.The calculation results e are presented as following： compared with the length of the bond and the adsorptive energy of N-N、N-O、Rh-N and Rh-O on the both of N adsorption and O adsorption,we found a top of N adsorption is the most stable adsorption.