Adsorption and diffusion of hydrogen and oxygen in FCC-Co: a first-principles study

Literature Information

Publication Date 2017-11-20
DOI 10.1039/C7CP07208B
Impact Factor 3.676
Authors

Wusong Liu, Jian Zhou


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Abstract

Hydrogen and oxygen play an important role in the hydrogen embrittlement and oxidation of novel Co-based alloys with γ/γ′ microstructure. In this study, the adsorption of hydrogen and oxygen atoms on the FCC-Co(111) surface and their diffusion behavior from the surface into the sub-layers and bulk have been investigated by means of first-principles calculations. It is observed that hydrogen and oxygen atoms prefer to adsorb on the fcc and hcp (threefold hollow) sites, respectively. The hydrogen atom can penetrate into the first and second sub-layers energetically, while it is not feasible for the oxygen atom as diffusion from the surface into the first sub-layer is more difficult. It is found that the calculated diffusion coefficients of hydrogen are in good agreement with the available experimental data. Finally, we briefly discuss the changes in total magnetic moment along the Oct–Tet–Oct diffusion path and the associated electronic structures. The present work is helpful to provide comprehensive guidance for the development and applications of novel Co-based alloys.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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