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Surface morphology evolution of cobalt nanoparticles induced by hydrogen adsorption: a theoretical study.
- Source :
-
New Journal of Chemistry . 5/21/2022, Vol. 46 Issue 19, p9272-9279. 8p. - Publication Year :
- 2022
-
Abstract
- Determining the surface structure and morphology under working conditions is essential to obtain facet-dependent catalytic performance. However, the evolution of the morphology and exposed surfaces of nanocatalysts is sensitive to experimental conditions such as temperature and gaseous pressure, which brings about a great experimental challenge to obtain this information. Herein, ab initio thermodynamics, density functional theory and Wulff morphology were employed to investigate the surface structure and morphology evolution of HCP-Co under hydrogen-relevant conditions. From the stepwise adsorption on each facet of HCP-Co, hydrogen prefers to adsorb on threefold hollow sites. The morphology of HCP-cobalt presents a quasi-spherical shape and the main exposed surfaces of HCP-Co are (0001), (10-10), (10-11) and (10-12) under different temperatures and hydrogen partial pressures. This work provides complementary information to experimental studies for knowing the microstructures of cobalt nanocatalysts in hydrogen-involved reactions. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 11440546
- Volume :
- 46
- Issue :
- 19
- Database :
- Academic Search Index
- Journal :
- New Journal of Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 162462383
- Full Text :
- https://doi.org/10.1039/d2nj00356b