钌（0001）表面碳与氢的结构及反应：扫描隧道显微镜研究

Structure and reactions of carbon and hydrogen on Ru(0001): a scanning tunneling microscopy study.

作者信息

Shimizu Tomoko K, Mugarza Aitor, Cerdá Jorge I, Salmeron Miquel

机构信息

Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

出版信息

J Chem Phys. 2008 Dec 28;129(24):244103. doi: 10.1063/1.2991434.

DOI:10.1063/1.2991434

PMID:19123491

Abstract

The interaction between carbon and hydrogen atoms on a Ru(0001) surface was studied using scanning tunneling microscopy (STM), density functional theory (DFT) and STM image calculations. Formation of CH species by reaction between adsorbed H and C was observed to occur readily at 100 K. When the coverage of H increased new complexes of the form of CH+nH (n=1, 2, and 3) were observed. These complexes, never observed before, might be precursors for further hydrogenation reactions. DFT analysis reveals that a considerable energy barrier exists for the CH+H-->CH(2) reaction.

摘要

利用扫描隧道显微镜（STM）、密度泛函理论（DFT）和STM图像计算研究了Ru(0001)表面碳原子与氢原子之间的相互作用。观察到在100 K时，吸附的H与C之间的反应很容易形成CH物种。当H的覆盖度增加时，观察到了CH + nH（n = 1、2和3）形式的新络合物。这些以前从未观察到的络合物可能是进一步氢化反应的前体。DFT分析表明，CH + H→CH₂反应存在相当大能量势垒。