Journal
NANOSCALE
Volume 11, Issue 16, Pages 8037-8046Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9nr01611b
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Funding
- National Natural Science Foundation of China [21736007, 21872162, 11604357, U1710104]
- Natural Science Foundation of Shanghai [16ZR1443200]
- Youth Innovation Promotion Association CAS
- ShanXi Provincial Research Foundation for Basic Research [201701D221242]
- Transformational Technologies for Clean Energy and Demonstration, Strategic Priority Research Program of the Chinese Academy of Sciences [XDA 21020202]
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Tuning the morphology and structural evolution of metal nanoparticles to expose specific crystal facets in a certain reaction atmosphere is conducive to designing catalysts with a high catalytic activity. Herein, coverage dependent hydrogen adsorption on seven fcc Ru surfaces was investigated using density functional theory (DFT) calculations. The morphology evolution of the fcc Ru nanoparticles under the reactive environment was further illustrated using the multiscale structure reconstruction (MSR) model, which combines the DFT results with the Fowler-Guggenheim (F-G) adsorption isotherm and the Wulff construction. At constant pressure, the shape of a fcc Ru nanoparticle changes from a rhombic dodecahedron to a truncated octahedron with an increase of the temperature. More importantly, the desired Ru morphology, with abundant open facets, was predicted to occur at a high temperature and low pressure. Our results provide an insightful understanding of the reshaping of Ru nanoparticles during real reactions, which is crucial for its rational design for use as a nanocatalyst.
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