摘要
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).
作者
孙艳
魏书丽
SUN Yan;WEI Shuli(School of Physics and Optoelectronic Engineering,Shandong University of Technology,Zibo 255049,China)
出处
《山东理工大学学报(自然科学版)》
CAS
2021年第6期1-3,共3页
Journal of Shandong University of Technology:Natural Science Edition
基金
山东省自然科学基金项目(ZR2014EL002)。
关键词
密度泛函理论
吸附
振动频率
density functional theory
absorption
vibration frequency