期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 115, 期 14, 页码 6423-6432出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp200581s
关键词
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资金
- MNiSZW [299/N- COST/208/0]
- European Regional Development Fund [POIG.02.01.00-12-023/08]
In this study, we investigated the morphology of Co3O4 nanocrystals using periodic PW91 and PW91+U density functional calculations and Wulff construction. Theoretical investigations were combined with high resolution scanning transmission electron microscopy, which revealed that the examined spinel samples, obtained by pH-controlled precipitation, exhibit well-developed faceted crystallites. The results of slab calculations enabled to characterize the surface structure and reconstruction of the low index (100), (110), and (111) planes that were observed in HR-STEM pictures. The surface energies of the relaxed facets increased in the following order 1.39 J m(2) (100) < 1.48 J m(-2) (111) < 1.65 J m(-2) (110). These ab initio calculated values were used to predict a rhombicuboctaedral equilibrium habit of the cobalt spine] crystallites, by means of the Wulff plot. The obtained results were in remarkable agreement with the experimental shapes retrieved by matching 3D Wulff polyhedra to 2D STEM images observed along three different [100], [110], and [111] directions. Thus, the joined theoretical and experimental approach applied successfully herein, allowed not only for univocal shape determination and surface structure reconstruction of the faceted Co3O4 nanocrystals, but also provided the in-depth understanding of the observed features at the atomic level.
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