密度泛函理论研究CO在平坦、台阶和扭结金表面的吸附
A comparative study of CO adsorption on flat, stepped and kinked Au surfaces using density functional theory
摘要：
我们的从头计算CO吸附能低米勒指数（111），（100），阶梯（211），和扭结（532）金表面显示出强烈的依赖于本地配位与减少Au原子配位导致更高的结合能。我们发现吸附能的趋势与其他金属表面的实验和计算结果相似。（532）表面提供了对这些趋势的洞察，因为有大量的扭结网站，自然具有最低的协调（6）的可用性。我们还发现，对于所有的表面，CO覆盖率的增加触发的吸附能的降低。CO吸附时的功函数的变化，以及CO振动模式的频率进行计算，并报告其覆盖依赖性。
英文摘要：
Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher binding energies. We find trends in adsorption energies to be similar to those reported in experiments and calculations for other metal surfaces. The (532) surface provides insights into these trends because of the availability of a large number of kink sites which naturally have the lowest coordination (6). We also find that, for all surfaces, an increase in CO coverage triggers a decrease in the adsorption energy. Changes in the work-function upon CO adsorption, as well as the frequencies of the CO vibrational modes are calculated, and their coverage dependence is reported.
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