Theoretical study of both low- and high-temperature γ-Bi2MoO6 crystalline phases

• Published in: Theoretical chemistry accounts Vol. 139; no. 9
• Main Authors: Núñez-González, R., Antúnez-García, Joel, Posada-Amarillas, Alvaro, Galván, Donald H.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 2020; Springer Nature B.V
• Subjects: Atomic/Molecular Structure and Spectra; Chemistry; Chemistry and Materials Science; Crystal structure; Crystallinity; Density functional theory; Electronic properties; Free surfaces; High temperature; Inorganic Chemistry; Molecular orbitals; Organic Chemistry; Phases; Physical Chemistry; Regular Article; Theoretical and Computational Chemistry; Löwdin charge; DFT; Bismuth molybdate catalyst
• DOI: 10.1007/s00214-020-02666-0
• ISSN: 1432-881X

In order to understand the electronic properties that γ (L)- Bi 2 MoO 6 and γ (H)- Bi 2 MoO 6 crystalline phases present, theoretical calculations were performed under the density functional theory (DFT) method. The computed PDOS for both phases shows that although these present a difference in bandgap values (larger for γ (H)- Bi 2 MoO 6 phase), the same type of orbitals is found at the HOMO and LUMO levels. The Löwdin charge values obtained from a population analysis suggest that the γ (H)- Bi 2 MoO 6 phase presents a larger number of both acid and basic sites at the free surface. We also observe that the occupation degree of the valence orbitals in this phase is greater than that in the γ (L)- Bi 2 MoO 6 phase.