Low-Dimensional Metal-Organic Frameworks with High Activity and Selectivity toward Electrocatalytic Chlorine Evolution Reactions
文献类型：期刊论文
| 作者 | Liu, Junxian2; Hinsch, Jack Jon2; Yin, Huajie1; Liu, Porun2; Zhao, Huijun2; Wang, Yun2
|
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2022-04-28 |
| 卷号 | 126 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.2c01593 |
| 通讯作者 | Wang, Yun(yun.wang@griffith.edu.au) |
| 英文摘要 | Chlorine gas plays a paramount role in modern industrial chemistry and is one of the most basic chemicals produced by the electrolysis of brine solution. In the past decades, the dimensionally stable anode (DSA) made of RuO2 is the benchmark catalyst for the chlorine evolution reaction (CER) with high activity. However, the drawbacks of the DSA, such as high cost and inferior selectivity, demand the development of low-cost and efficient electrocatalysts for CER. Herein, three low-dimensional Fe/Co/Ni-dithiolene metal-organic frameworks (MOFs) were systematically investigated using the density functional theory. Our calculation results predict that Ni-based dithiolene MOF can efficiently catalyze the CER with a low thermodynamic overpotential of 0.049 V via the Cl* intermediate. The electronic resonance structure of [Ni2+(L center dot-)(L2-)](-) in the Ni-based dithiolene MOF leads to the electron transfer first from S atoms in ligands to Ni cations to achieve a stable electronic configuration, which leads to the most desirable Ni-Cl interaction strength for CER. Moreover, the selectivity to Cl-2 generation is due to its high thermodynamic overpotential of oxygen evolution reaction. Our findings may, therefore, accelerate CER catalyst discoveries beyond DSAs with the optimized electronic structures. |
| WOS关键词 | PLANE-WAVE ; OXYGEN EVOLUTION ; COMPETING CHLORINE ; PERFORMANCE ; REDUCTION ; STABILITY ; SURFACE ; OXIDE ; COHP ; DFT |
| 资助项目 | Australian Commonwealth Government ; Pawsey Supercomputing Centre in Perth ; Australian government ; Government of Western Australia |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000797817500016 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | Australian Commonwealth Government ; Pawsey Supercomputing Centre in Perth ; Australian government ; Government of Western Australia |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/130905]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Wang, Yun |
| 作者单位 | 1.Chinese Acad Sci, Inst Solid State Phys, Hefei 230031, Peoples R China 2.Griffith Univ, Sch Environm & Sci, Ctr Catalysis & Clean Energy, Gold Coast, Qld 4222, Australia |
| 推荐引用方式 GB/T 7714 | Liu, Junxian,Hinsch, Jack Jon,Yin, Huajie,et al. Low-Dimensional Metal-Organic Frameworks with High Activity and Selectivity toward Electrocatalytic Chlorine Evolution Reactions[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2022,126. |
| APA | Liu, Junxian,Hinsch, Jack Jon,Yin, Huajie,Liu, Porun,Zhao, Huijun,&Wang, Yun.(2022).Low-Dimensional Metal-Organic Frameworks with High Activity and Selectivity toward Electrocatalytic Chlorine Evolution Reactions.JOURNAL OF PHYSICAL CHEMISTRY C,126. |
| MLA | Liu, Junxian,et al."Low-Dimensional Metal-Organic Frameworks with High Activity and Selectivity toward Electrocatalytic Chlorine Evolution Reactions".JOURNAL OF PHYSICAL CHEMISTRY C 126(2022). |
入库方式： OAI收割
来源：合肥物质科学研究院
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