Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 45, Pages 19807-19818Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp53091d
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Funding
- Academia Sinica under Research Program on NanoScience and NanoTechnology
- National Science Council of Taiwan [NSC98-2113-M-001-029-MY3, NSC101-2113-M-001-023-MY3]
- National Center for Theoretical Sciences
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The (Ga1-xZnx)N1-xOx solid solution has been emerging as an effective photocatalyst for water splitting utilizing the visible solar spectrum, regarded as a host GaN bulk doped with ZnO impurities. H-2 and O-2 production occur simultaneously and stoichiometrically on the surface of (Ga1-xZnx)N1-xOx particles. In this work, we characterize the redox ability of (Ga1-xZnx)N1-xOx and find that a solid solution with a ZnO concentration of 0.125 < x < 0.250 is optimal for water splitting. This is consistent with the experimental finding that the maximum photocatalytic activity of (Ga1-xZnx)N1-xOx is achieved at x = 0.13. The thermal reactions of water splitting are modeled on both the GaN and an idealized (Ga1-xZnx)N1-xOx (10 (1) over bar0) surface. The computed activation barriers allow us to gain some clues on the efficiency of water splitting on a specific photocatalyst surface. Our results suggest that the non-polar (10 (1) over bar0) and polar (0001) surfaces may play different roles in water splitting, i.e., the (10 (1) over bar0) surface is responsible for O-2 production, while hydroxyl groups could dissociate on the (0001) surface.
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