First-principles study of the interactions of hydrogen with low-index
surfaces of PdCu ordered alloy |
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| Authors: | Min Tang Hengbo Li Wentao Yuan Shihui Zou Chenghua Sun and Yong Wang |
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| Institution: | Center of Electron Microscopy and State Key Laboratory of Silicon Materials, School of Material Science and Engineering, Zhejiang University, Hangzhou 310027, China,Center of Electron Microscopy and State Key Laboratory of Silicon Materials, School of Material Science and Engineering, Zhejiang University, Hangzhou 310027, China,Center of Electron Microscopy and State Key Laboratory of Silicon Materials, School of Material Science and Engineering, Zhejiang University, Hangzhou 310027, China,Center of Electron Microscopy and State Key Laboratory of Silicon Materials, School of Material Science and Engineering, Zhejiang University, Hangzhou 310027, China,Department of Chemistry and Biotechnology, Faculty of Science, Engineering and Technology, Swinburne University of Technology, Hawthorn, VIC 3122, Australia and Center of Electron Microscopy and State Key Laboratory of Silicon Materials, School of Material Science and Engineering, Zhejiang University, Hangzhou 310027, China |
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| Abstract: | PdCu catalysts play a key role in several hydrogen-involved processes. Among these reactions, the interaction of
hydrogen with PdCu essentially determines the catalytic performance. However, the response of PdCu to surrounding
hydrogen has been poorly investigated, especially for specific facets of PdCu at different environment.
In this work, taking temperature and hydrogen pressure into account, we studied the hydrogen-surface interactions
for four low-index surfaces of PdCu through first-principles calculations. It was found that H-PdCu adsorption
strong relies on the facets, hydrogen coverage, and reaction environment (temperature and H-pressure).
Our work highlights the importance of the environment on the nature of catalyst surfaces and reactions and
offers a plausible way to investigate the interactions between gas and the surfaces of nanocatalysts in real
reactions. |
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| Keywords: | PdCu ordered alloy
Hydrogen-surface interactions
Temperature and pressure
First-principles calculations |
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