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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Experimental and theoretical surface core level shift study of the S-Rh(100) local environment
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Experimental and theoretical surface core level shift study of the S-Rh(100) local environment

机译：S-Rh（100）局部环境的实验和理论表面核能级位移研究

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The local changes of the Rh(100) electronic structure induced by sulfur adsorption at different coverage have been investigated by combining high-energy resolution core level photoemission spectroscopy, low-energy electron diffraction, Monte Carlo simulations, and ab initio calculations. Our results show that upon adsorption the local density of states does not change appreciably beyond the next neighbors, thus supporting the conclusion that the well-known catalyst's sulfur poisoning effect cannot be related to electronic structure long-range modifications. We also find that the sulfur-induced Rh 3d(5/2) component originated by the second layer Rh, atoms below the sulfur adsorbate shifts by as much as -235 meV with respect to deeper layer contributions. This result points out the importance of considering the contribution of subsurface atoms in the overall 3d(5/2) core-level line shape of transition metal surfaces. Ab initio calculations allow a detailed quantitative understanding of the measured core level shifts. Possible mechanisms that explain the observed core level shifts are discussed.
机译：通过结合高能分辨率核心能级光发射光谱，低能电子衍射，蒙特卡洛模拟和从头算计算，研究了硫在不同覆盖下吸附引起的Rh（100）电子结构的局部变化。我们的结果表明，吸附后，态的局部密度不会显着改变，仅次于相邻的邻域，因此支持了这样的结论，即众所周知的催化剂的硫中毒作用与电子结构的长期修饰无关。我们还发现，由第二层Rh引发的硫诱导的Rh 3d（5/2）组分相对于较深层的贡献，硫吸附物以下的原子移位了-235 meV。该结果指出了考虑地下金属在过渡金属表面的整体3d（5/2）核级线形状中的贡献的重要性。从头算就可以对所测得的核心水平变化进行详细的定量了解。讨论了解释观察到的核心水平变化的可能机制。

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