C2H4 adsorption on Cu(210), revisited: bonding nature and coverage effects
C2H4 adsorption on Cu(210), revisited: bonding nature and coverage effects
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C2H4 在 Cu(210) 上的吸附，重新审视：键合性质和覆盖效应
DOI：
10.1039/c6cp02488b
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发表时间：
2016
期刊：
影响因子：
--
通讯作者：
M. Okada,H. Kasai
中科院分区：
文献类型：
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作者：
S. Amino;E. Arguelles;W.A. Dino;M. Okada,H. Kasai
借助基于密度泛函理论（DFT）的计算，研究了C2H4在Cu（210）上的吸附。我们发现了两个C2H4吸附位点，即Cu（210）的阶边原子(S)顶部和两个阶边原子（SS）之间的长桥。Cu（210）上的阶边原子阻断了在长阶长铜表面上发现的活性阶地位点。这导致了π键比di-σ键更倾向于C2H4。我们还在S-和ss -位点上发现了两种稳定的C2H4吸附方向，即C2H4 CC键与[001]平行（拟合）和垂直（交叉）。此外，我们发现在之前的程序升温解吸（TPD）实验中观察到的三个峰[Surf。科学。[j], 2011, 605, 934-940]可归因于Cu上S-fit或S-cross， S-fit和S-cross-fit （S-cross和S-fit两种构型都存在于同一单元胞中）构型中的C2H4（210）。
With the aid of density functional theory (DFT)-based calculations, we investigate the adsorption of C2H4 on Cu(210). We found two C2H4 adsorption sites, viz., the top of the step-edge atom (S) and the long bridge between two step-edge atoms (SS) of Cu(210). The step-edge atoms on Cu(210) block the otherwise active terrace sites found on copper surfaces with longer step sizes. This results in the preference for π-bonded over di-σ-bonded C2H4. We also found two stable C2H4 adsorption orientations on the S- and SS-sites, viz., with the C2H4 CC bond parallel (fit) and perpendicular (cross) to [001]. Furthermore, we found that the three peaks observed in previous temperature programmed desorption (TPD) experiment [Surf. Sci., 2011, 605, 934–940] could be attributed to C2H4 in the S-fit or S-cross, S-fit and S-cross-fit (S-cross and S-fit configurations that both exist in the same unit cell) configurations on Cu(210).