The favourite adsorption site of ethylene on the Ni (110) surface at high and low coverages was investigated by theoretical calculation. 用理论计算的方法研究了不同覆盖度的乙烯在Ni(110 )表面吸附的位置 .
The adsorption site strength of ammonia, oxygen and propylene in the fresh catalyst is weaker,and the adsorption site density is greater, so its catalytic activity is better. 新鲜催化剂对NH3、O2和丙烯的吸附强度较弱，但吸附中心密度较大，因此性能较好；
The variation of heat of formation and O-H bond lengths with the adsorption distance have been calculated . The results show that there are two active adsorption site on the model zeolite. 通过模拟计算确定了两个低能吸附位点及相应的吸附热
There are three kinds of adsorption sites on the Ni (410) surface, i.e. B site on the step edge and pseudo 4-fold hollow (H1 and H2) site and long-bridge (LB) site at the bottom of the step. 在Ni(410)面上,氢原子有三种类型的吸附位即台阶一边棱位B、台面上的赝式四重洞位H1和H2以及台阶底部棱上的LB位;
The favorite adsorption sites of ethylene (C_2H_4) and acetylide (CCH) on the Ni(110) surface are investigated by the theoretical calculation of the pseudo_potential plane_wave method. 采用平面波赝势方法