在Rh(111)面上NO＋CO反应机理的密度泛函理论研究

Density Functional Theory Study of NO+CO Reaction Mechanism on the Rh(111) Surface

应用基于密度泛函理论赝势平面波方法的CASTEP程序,对Rh(111)上的NO+CO反应机理进行研究.对于反应中的各个关键步骤:NO离解、CO2生成、通过N2O离解生成N2以及通过N+N反应生成N2都进行了详细讨论,计算得到各反应步骤的过渡态以及活化能,从而确立了各步骤的反应路径.

The NO＋CO reaction mechanism on the Rh（111）surface were studied by the plane-wave density functional theory（DFT）with CASTEP program.The main elementary steps are taken into account,namely：NO dissociation,CO2 and N2 production,through the formation of the N2O intermediary species,and the classical N＋N recombination.The transition states were confirmed for the main elementary steps by successful transition state search,and the activation energy were calculated,respectively.