Shan Weitao, Liu Qianqian, Li Jonathan, Cai Na, Saidi Wissam A, Zhou Guangwen
Department of Mechanical Engineering and Materials Science and Engineering Program, State University of New York, Binghamton, New York 13902, USA.
Department of Physics, Applied Physics and Astronomy and Materials Science and Engineering Program, State University of New York, Binghamton, New York 13902, USA.
J Chem Phys. 2016 Dec 21;145(23):234704. doi: 10.1063/1.4972070.
Using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) modeling, we determine the mechanism of the atomic structural evolution of the oxygenated Cu(110) surface induced by the reaction of adsorbed hydrogen with chemisorbed oxygen in the Cu(110)-c(6 × 2)-O structure. Our STM observations show that the reconstructed Cu(110)-c(6 × 2)-O surface undergoes a phase transition to the (2 × 1)-O reconstruction in the course of oxygen loss induced by the reaction with H gas. Using DFT modeling, we find that the surface phase transition is initiated via the adsorption of molecular hydrogen on the chemisorbed oxygen, which results in the formation of HO molecules that desorb spontaneously from the surface. The loss of chemisorbed oxygen induces the c(6 × 2) → (2 × 1) transition that involves the diffusion of Cu-O-Cu chains along the ⟨1¯10⟩ direction.
通过结合扫描隧道显微镜（STM）和密度泛函理论（DFT）建模，我们确定了在Cu(110)-c(6×2)-O结构中，吸附的氢与化学吸附的氧反应所诱导的含氧Cu(110)表面原子结构演化的机制。我们的STM观察表明，在与氢气反应导致氧损失的过程中，重构的Cu(110)-c(6×2)-O表面经历了向(2×1)-O重构的相变。使用DFT建模，我们发现表面相变是通过分子氢在化学吸附的氧上的吸附引发的，这导致形成了从表面自发解吸的HO分子。化学吸附氧的损失诱导了c(6×2)→(2×1)转变，该转变涉及Cu-O-Cu链沿⟨1¯10⟩方向的扩散。
