Theoretical insight into the roles of cocatalysts in the Ni–NiO/β-Ga2O3 photocatalyst for overall water splitting

Literature Information

Publication Date 2015-04-10
DOI 10.1039/C5TA02193F
Impact Factor 12.732
Authors

Ionut Tranca, Xin Zhou, Can Li


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Abstract

The formation and stability of Nin and (NiO)n (n = 1–4) clusters on the β-Ga2O3 surface have been studied by means of first-principles density functional theory calculations. It is found that the optimum interaction of the Nin and (NiO)n clusters with the surface requires different surface sites. This optimizes the formation of interfacial bonds between the atoms from clusters and the coordinatively unsaturated atoms from the surface. The stability of the adsorbed Ni clusters increases with the number of Ni atoms. In a Nin/Ga2O3 system, as the Ga unoccupied states overlap with the unoccupied Ni state, the excited electrons transferred from Ga to Ni participate in the proton reduction reaction. Our calculations show that (NiO)n clusters strongly adsorb on the Ga2O3 surface due to the negative adsorption energies within −1.9 eV to −3.7 eV. For (NiO)n/Ga2O3, occupied states from the (NiO)n cluster may accept the holes from O atoms in the Ga2O3 surface to take part in the photocatalytic water oxidation reaction.

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Source Journal

Journal of Materials Chemistry A

Journal of Materials Chemistry A
CiteScore: 19.5
Self-citation Rate: 4.7%
Articles per Year: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment

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