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用对势方法研究了氢原子在Pd（997）台阶面上的吸附和扩散．计算结果表明，氢原子在台阶下形成最稳定的吸附态，并分析了其新的振动模式．理论分析表明，台阶对下台面上扩散的氢原子形成捕获势，对上台面扩散的氢原子形成反射势，很好地支持了实验结果．
Adsorption and diffusion of hydrogen atoms on the Pd (997) step surface were studied by the counter-potential method. The calculation results show that the hydrogen atom forms the most stable adsorption state under the step and the new vibrational mode is analyzed. Theoretical analysis shows that the step forms a trapping potential for the hydrogen atoms diffused on the bottom surface and forms a reflection potential for the hydrogen atoms diffused on the top surface, which well supports the experimental results.