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一氧化碳在光滑及富含缺陷的 Ir(111) 上的吸附与歧化反应

CO Adsorption and Disproportionation on Smooth and Defect-Rich Ir(111).

作者信息

Li Xia, Haunold Thomas, Werkovits Stefan, Marks Laurence D, Blaha Peter, Rupprechter Günther

机构信息

Institute of Materials Chemistry, Technische Universität Wien, 1060 Vienna, Austria.

Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States.

出版信息

J Phys Chem C Nanomater Interfaces. 2022 Apr 21;126(15):6578-6589. doi: 10.1021/acs.jpcc.2c01141. Epub 2022 Apr 8.

DOI:10.1021/acs.jpcc.2c01141
PMID:35493699
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9036526/
Abstract

CO adsorption and dissociation on "perfect" and "defect-rich" Ir(111) surfaces were studied by a combination of surface-analytical techniques, including polarization-dependent (PPP and SSP) sum frequency generation (SFG) vibrational spectroscopy, low-energy electron diffraction (LEED), Auger electron spectroscopy, X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculations. CO was found to be ordered and tilted from the surface normal at high coverage on the "perfect" surface (e.g., θ = 30° at 0.70 ML), whereas it was less ordered and preferentially upright (θ = 4-10°) on the "defect-rich" surface for coverages of 0.55-0.70 ML. SFG, LEED, and XPS revealed that CO adsorption at low pressure/high temperature and high pressure/low temperature was reversible. In contrast, upon heating to ∼600 K in near mbar CO pressure, "perfect" and even more "defect-rich" Ir(111) surfaces were irreversibly modified by carbon deposits, which, according to DFT, result from CO disproportionation.

摘要

通过结合多种表面分析技术，包括偏振相关（PPP和SSP）和频振动光谱（SFG）、低能电子衍射（LEED）、俄歇电子能谱、X射线光电子能谱（XPS）以及密度泛函理论（DFT）计算，研究了CO在“完美”和“富缺陷”Ir(111)表面上的吸附和解离。发现在“完美”表面上高覆盖率时，CO有序排列并从表面法线倾斜（例如，在0.70 ML时θ = 30°），而在“富缺陷”表面上对于0.55 - 0.70 ML的覆盖率，CO排列较无序且优先垂直（θ = 4 - 10°）。SFG、LEED和XPS表明，在低压/高温和高压/低温下CO的吸附是可逆的。相反，在接近毫巴的CO压力下加热到约600 K时，“完美”甚至更“富缺陷”的Ir(111)表面会被碳沉积物不可逆地改性，根据DFT，这是由CO歧化反应导致的。

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