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DOE OSTI · 1699506

Atomic-Scale Dynamic Interaction of H 2 O Molecules with Cu Surface

Nian, Yao·Dong, Zejian·Wang, Shuangbao·Wang, Yan·Han, You·Wang, Chongmin·Luo, Langli
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Abstract

Atomic-scale interaction of water vapor with metal surfaces beyond surface adsorption under technologically relevant conditions remains mostly unexplored. Using aberration-corrected environmental transmission electron microscopy, we reveal the dynamic surface activation of Cu by H 2 O at elevated temperature and pressure. In this study, we find a structural transition from flat to corrugated surface for the Cu(011) under low water-vapor pressure. Increasing the water-vapor pressure leads to the surface reaction of Cu with dissociated H 2 O, resulting in the formation of a metastable “bilayer” Cu-O-H phase. Corroborated by density functional theory and ab initio molecular dynamics calculations, the cooperative O and OH interaction with Cu is responsible for the formation and subsurface propagation of this phase.

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Nian, Yao, Dong, Zejian, Wang, Shuangbao, Wang, Yan, Han, You, Wang, Chongmin, Luo, Langli. 2020-10-06. Atomic-Scale Dynamic Interaction of H 2 O Molecules with Cu Surface. https://doi.org/10.1103/physrevlett.125.156101

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