Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting

Heng Rui Liu; Ji Hui Yang; Yue Yu Zhang; Shiyou Chen; Aron Walsh; Hongjun Xiang; Xingao Gong; Su Huai Wei

doi:10.1039/c2cp44484d

Prediction of (TiO₂)_x(Cu₂O)_y alloys for efficient photoelectrochemical water splitting

Heng Rui Liu, Ji Hui Yang, Yue Yu Zhang, Shiyou Chen, Aron Walsh, Hongjun Xiang, Xingao Gong, Su Huai Wei

Department of Physics

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

16 Scopus citations

Abstract

The formation of (TiO₂)_x(Cu₂O)_y solid-solutions is investigated using a global optimization evolutionary algorithm. First-principles calculations based on density functional theory are then used to gain insight into the electronic properties of these alloys. We find that: (i) Ti and Cu in (TiO₂)_x(Cu₂O) _y alloys have similar local environments as in bulk TiO₂ and Cu₂O except for (TiO₂)(Cu₂O) which has some trigonal-planar Cu ions. (ii) The predicted optical band gaps are around 2.1 eV (590 nm), thus having much better performance in the absorption of visible light compared with both binary oxides. (iii) (TiO₂) ₂(Cu₂O) has the lowest formation energy amongst all studied alloys and the positions of its band edges are found to be suitable for solar-driven water splitting applications.

Original language	English
Pages (from-to)	1778-1781
Number of pages	4
Journal	Physical Chemistry Chemical Physics
Volume	15
Issue number	6
DOIs	https://doi.org/10.1039/c2cp44484d
State	Published - 14 Feb 2013

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Cite this

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title = "Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting",

abstract = "The formation of (TiO2)x(Cu2O)y solid-solutions is investigated using a global optimization evolutionary algorithm. First-principles calculations based on density functional theory are then used to gain insight into the electronic properties of these alloys. We find that: (i) Ti and Cu in (TiO2)x(Cu2O) y alloys have similar local environments as in bulk TiO2 and Cu2O except for (TiO2)(Cu2O) which has some trigonal-planar Cu ions. (ii) The predicted optical band gaps are around 2.1 eV (590 nm), thus having much better performance in the absorption of visible light compared with both binary oxides. (iii) (TiO2) 2(Cu2O) has the lowest formation energy amongst all studied alloys and the positions of its band edges are found to be suitable for solar-driven water splitting applications.",

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T1 - Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting

AU - Liu, Heng Rui

AU - Yang, Ji Hui

AU - Zhang, Yue Yu

AU - Chen, Shiyou

AU - Walsh, Aron

AU - Xiang, Hongjun

AU - Gong, Xingao

AU - Wei, Su Huai

PY - 2013/2/14

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AB - The formation of (TiO2)x(Cu2O)y solid-solutions is investigated using a global optimization evolutionary algorithm. First-principles calculations based on density functional theory are then used to gain insight into the electronic properties of these alloys. We find that: (i) Ti and Cu in (TiO2)x(Cu2O) y alloys have similar local environments as in bulk TiO2 and Cu2O except for (TiO2)(Cu2O) which has some trigonal-planar Cu ions. (ii) The predicted optical band gaps are around 2.1 eV (590 nm), thus having much better performance in the absorption of visible light compared with both binary oxides. (iii) (TiO2) 2(Cu2O) has the lowest formation energy amongst all studied alloys and the positions of its band edges are found to be suitable for solar-driven water splitting applications.

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