氢原子在钯低指数表面上的吸附和扩散

Adsorption and Diffusion of Hydrogen Atom on Pd Low Index Surfaces

采用氢-钯相互作用的五参数Morse势，用对势方法研究了氢原子在Pd（100）、Pd（111）和Pd（110）低指数平坦表面上的吸附和扩做，得到氢原子在三个表面上的吸附位、吸附几何、结合能和本征振动等数据，计算结果和实验结果符合得很好。在此基础上，系统地研究了三个系统的吸附扩散势能面结构．

The 5-parameter-Morse potential of interaction between hydrogen and palladium was constructed, the adsorption and diffusion of hydrogen atom on Pd(100),Pd(111),Pd(110) low index surfaces were studied by means of the classsical pair potential methods. The data of the adsorption sites, adsorption geometry, binding energy and eigenvibration etc were obtained for a hydrogen atom on Pd surfaces, they are in good agreement with the experimental results. Meanwhile, the construction of adsoption diffusion potential energy surface was systematically studied for three systems.