Hydrogen-induced atomic structure evolution of the oxygen-chemisorbed Cu(110) surface. 2016

Weitao Shan, and Qianqian Liu, and Jonathan Li, and Na Cai, and Wissam A Saidi, and Guangwen Zhou
Department of Mechanical Engineering and Materials Science and Engineering Program, State University of New York, Binghamton, New York 13902, USA.

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 H2 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 H2O 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.

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