CO在Ni(110)面的吸附研究

Investigation on absorption of CO on Ni(110)surface

采用密度泛函理论(DFT)研究了不同覆盖度下CO在Ni(110)面的吸附行为,计算得到了不同覆盖度下CO可能的吸附位置。当覆盖度为33%时,CO吸附在短桥位、顶位、长桥位和中空位;当覆盖度为50%时,CO吸附在短桥位、顶位及短桥-顶位;当覆盖度为100%时,CO吸附在短桥位、顶位。结合实验结果分析了CO在Ni(110)面的吸附情况。在三种覆盖度下,短桥位吸附的体系总能和吸附能最低,CO将优先吸附在短桥位。当覆盖度为33%和50%时,因吸附能与短桥位吸附能差值较小,CO也将吸附在顶位,CO将以一定比例吸附在短桥位和顶位;当覆盖度为100%时,CO分子将吸附在短桥位,同时形成p2mg结构,此时CO分子的振动频率为1962 cm^(-1)。

The adsorption of CO on Ni(110)surface at different coverages has been investigated by density functional theory.The possible absorption sites were obtained by calculation.For 33%monolayer coverage,CO was bonded in short bridged site,atop site or long bridged site,and even hollow site.For 50%monolayer coverage,CO was bonded in short bridged site,bridged-atop site and atop site.For 100%monolayer coverage,CO was bonded in short bridged site and atop site.On basis of the experimental results,the absorption behavior was investigated.At 33%and 50%monolayer coverages,CO tends be bonded in short site and atop site at a certain ratio.At 100%monolayer coverage,CO will be absorbed at short bridge and form p2mg structure.The vibration frequency of CO corresponding to p2mg structure is 1962 cm^(-1).