KMS Chongqing Institute of Green and Intelligent Technology, CAS
| New pentlandite-like oxide semiconductors IrIn6XYO8 (X = Ga, In; Y = Ge, Sn, Ti) as potential candidates for photocatalytic water splitting under visible-light irradiation | |
Yang, Xiaohui2; Liu, Dan3; Lu, Shiyu1; Xiang, Siyu1; Zhang, Han1; Yang, Qian1; Di, Yongjiang1; Ma, Yilong1; Wang, Rong1
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| 2023-11-20 | |
| 摘要 | Narrow-band gap metal oxide semiconductors, such as those based on Pb2+, Bi3+, and Sn2+ ions, have achieved significant success in the field of photocatalysis due to their effective utilization of visible light. The key is the presence of antibonding states derived from the lone-pair ns orbitals at the valence band maximum. In contrast, the feature of a narrow band gap in In-based metal oxides with the empty 5s orbital of the In3+ cation is actually rather uncommon. In this study, we present a mechanistic investigation of IrIn6XYO8 (X = Ga, In; Y = Ge, Sn, Ti), a class of narrow-band gap semiconductors, using first-principles calculations. Based on bond theory analysis, we determine the band edge electronic feature by elucidating the role of orbital interactions within In-O/In bonds. Leveraging the advantages of their narrow band gap and efficient carrier separation capability, IrIn6XYO8 (X = Ga, In; Y = Ge, Sn, Ti) demonstrate significant potential for photocatalytic water splitting. Moreover, by integrating band edge positions and Gibbs free energy calculations, we identify that IrIn6XYO8 (X = Ga, In) are effective catalysts for overall water splitting under visible light irradiation, while IrIn6GaGeO8 presents as a highly promising photocatalyst for H-2 evolution. |
| DOI | 10.1039/d3tc03118g |
| 发表期刊 | JOURNAL OF MATERIALS CHEMISTRY C
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| ISSN | 2050-7526 |
| 页码 | 10 |
| 通讯作者 | Wang, Rong(rongwang@cqust.edu.cn) |
| 收录类别 | SCI |
| WOS记录号 | WOS:001110682300001 |
| 语种 | 英语 |
