Theoretical study of both low- and high-temperature γ - Bi 2MoO 6 crystalline phases

R. Núñez-González; Joel Antúnez-García; Alvaro Posada-Amarillas; Donald H. Galván

doi:10.1007/s00214-020-02666-0

Theoretical study of both low- and high-temperature γ - Bi ₂MoO ₆ crystalline phases

R. Núñez-González, Joel Antúnez-García^*, Alvaro Posada-Amarillas, Donald H. Galván

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

In order to understand the electronic properties that γ(L)-Bi ₂MoO ₆ and γ(H)-Bi ₂MoO 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 ₂MoO 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 ₂MoO 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 ₂MoO ₆ phase.

Original language	English
Article number	152
Journal	Theoretical Chemistry Accounts
Volume	139
Issue number	9
DOIs	https://doi.org/10.1007/s00214-020-02666-0
State	Published - 1 Sep 2020

Bibliographical note

Funding Information:
This research was supported by the Project SENER-CONACyT 117373, UNAM PAPIIT IN107817 Grant and RFBR-CITMA Project No. 18-53-34004 and through the basic-science Project A1-S-33492. RNG is grateful to ACARUS at Universidad de Sonora for the computer time support. We also want to thank for the supercomputing time provided by the UNAM through the project LANCAD-UNAM-DGTIC-041.

Funding Information:
This research was supported by the Project SENER-CONACyT 117373, UNAM PAPIIT IN107817 Grant and RFBR-CITMA Project No. 18-53-34004 and through the basic-science Project A1-S-33492. RNG is grateful to ACARUS at Universidad de Sonora for the computer time support. We also want to thank for the supercomputing time provided by the UNAM through the project LANCAD-UNAM-DGTIC-041.

Publisher Copyright:
© 2020, Springer-Verlag GmbH Germany, part of Springer Nature.

Keywords

Bismuth molybdate catalyst
DFT
Löwdin charge

Access to Document

10.1007/s00214-020-02666-0

Cite this

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abstract = "In order to understand the electronic properties that γ(L)-Bi 2MoO 6 and γ(H)-Bi 2MoO 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 2MoO 6 phase), the same type of orbitals is found at the HOMO and LUMO levels. The L{\"o}wdin charge values obtained from a population analysis suggest that the γ(H)-Bi 2MoO 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 2MoO 6 phase.",

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AU - Antúnez-García, Joel

AU - Posada-Amarillas, Alvaro

AU - Galván, Donald H.

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