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应用EHMO法研究镍上吸附氢的各种可能吸附态.结果表明,晶面上吸附氢原子(H~*)的势能变化均呈Morse函数形式,而由结合能计算值确定的相对有利吸附位,优先吸附面以及吸附热和扩散活化能等方面大体均能说明多数实验事实.
The possible adsorption states of hydrogen adsorbed on nickel were studied by EHMO method. The results show that the potential energy of hydrogen atoms (H ~ *) adsorbed on the crystal surface are all in the form of Morse function, while the relative favorable adsorption sites determined by the calculated binding energy , Preferential adsorption surface and adsorption heat and diffusion activation energy can explain most of the experimental facts.