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The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO₄(100) Surface as Predicted by Screened Hybrid Density Functional Theory.

ABSTRACT: Zinc tungstate (ZnWO₄) is an outstanding photocatalyst for water splitting and organic contaminant degradation under visible light irradiation. Surface termination stabilities are significant for understanding the photochemical oxidation and reactions on the ZnWO₄ surface. Based on density functional theory, we calculated the thermodynamic stability of possible surface terminations for ZnWO₄(100). The surface stability phase diagrams show that the Zn₂O₄-Zn₈W₆O₂₈, W₂O₄-Zn₈W₁₀O₃₆, and Zn₂-Zn₈W₆O₂₄ terminations of ZnWO₄(100) can be stabilized under certain thermodynamic equilibrium conditions. The

SUBMITTER: Wu Y

PROVIDER: S-EPMC8210413 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature

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The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO₄(100) Surface as Predicted by Screened Hybrid Density Functional Theory.

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The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO4(100) Surface as Predicted by Screened Hybrid Density Functional Theory.

OmicsDI is part of the ELIXIR infrastructure

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The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO₄(100) Surface as Predicted by Screened Hybrid Density Functional Theory.