Produção Nacional
Revisado por pares
First principle investigation of the exposed surfaces and morphology of β-ZnMoO4
2019; American Institute of Physics; Volume: 126; Issue: 23 Linguagem: Inglês
10.1063/1.5131260
ISSN1520-8850
AutoresRenan Augusto Pontes Ribeiro, Marisa C. Oliveira, A. Sousa, M.R.D. Bomio, F.V. Motta, Lourdes Gracia, Sérgio Ricardo de Lázaro, Elson Longo, Juán Andrés,
Tópico(s)Advanced Photocatalysis Techniques
ResumoCrystal shape is a critical determinant of the physical and chemical properties of crystalline materials; hence, it is the challenge of controlling the crystal morphology in a wide range of scientific and technological applications. The morphology is related to the geometry of their exposed surfaces, which can be described by their surface energies. The surface properties of β-ZnMoO4 have not yet been well explored, either experimentally or theoretically. Thus, the first-principle calculation at the density functional theory level was carried out for different low-index surfaces of β-ZnMoO4, specifically (001), (010), (110), (011), (101), and (111), and the surface energy values (Esurf) were reported. The surface stability was found to be controlled by the undercoordinated [MoOn…yVOx] and [ZnOn…yVOx] (n = 4 and 5; y = 1 and 2) clusters, i.e., their local coordination of Mo and Zn cations at the exposed surfaces, respectively, with the (111) surface being the most stable. A complete map of investigated β-ZnMoO4 morphologies was obtained using the Wulff construction and changing the values of the calculated energy surfaces. The final geometries from this map were compared with field emission-scanning electron microscopy images showing excellent agreement, prevising rectangular and hexagonal plates. Our findings will promote the use of facet engineering and might provide strategies to produce β-ZnMoO4-based materials for achieving morphology-dependent technological applications.
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