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| CO在Ni(100)面吸附模式的研究 | |
| 引用本文： | 陈树滋 查昆薇. CO在Ni(100)面吸附模式的研究[J]. 高等学校化学学报, 1992, 13(6): 843-844 |
| 作者姓名： | 陈树滋 查昆薇 |
| 作者单位： | 四川大学化学系, 成都, 610064 |
| 摘 要： | 本文首次将McGreery的推广LEPS法用于异核双原子分子的吸附势能面.设CO在Ni面上的吸附位置有3种(图1).取Sato参数为0.5,所得典型的势能面示于图2、图3.当C—O键平行于表面并接近Ni面上的3种吸附位置时,各势能面均与图2类似,先进入一势阱,然后越过势垒进入第二势阱.发生解离型C及O的原子吸附时,共有4种模式.各势能面上表征吸附的参数列于表1,吸附模式见图1.在4种吸附模式中最稳定的是C模式,即对角相邻5CN上的解离双原子吸附,R_(c-o)=6.65a.u.,它是R_(c-o)(平衡)=2.17a.u.的三倍多.当CO键与表面垂直且接近Ni面上3种吸附位置时所得势 |
| 关 键 词： | CO/Ni(100)吸附 吸附模式 LEPS势能面 |
| 收稿时间： | 1991-05-07 |
Studies on the Adsorption Model of CO on Ni(100) Surface |
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| CHEN Shu-zi,ZHA Kun-wei. Studies on the Adsorption Model of CO on Ni(100) Surface[J]. Chemical Research In Chinese Universities, 1992, 13(6): 843-844 | |
| Authors: | CHEN Shu-zi ZHA Kun-wei |
| Affiliation: | Department of Chemistry, Sichuan Universty, Chengdu, 610064 |
| Abstract: | The adsorption models of CO on the surface of Ni(100) under different conditions were calculated by an improved LEPS method. The calculation results show that when CO is parallely approaching to the Ni(100) surface with CO bond, the adsorption of dissociated atoms C and O will occur at the best position of two diagonal by adjacent 5CN at a distance of 1. 325 a. u. from the surface and an energy barrier of 2. 5 eV must be overcome. If C-O bond is vertically approaching to the Ni(100) surface, there is a molecular adsorption and the best adsorp-tive position is 5CN. |
| Keywords: | Adsorption of CO on Ni(100) Adsorptive model LEPS potential energy surface |
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