High-throughput screening of transition metal phthalocyanine electrocatalysts for oxygen reduction reactions
文献类型：期刊论文
| 作者 | Wang, Shitao1,2; Meng, Kun1; Qin, Lei1; Wu, Yongzhi1; Wei, Yan1; Rong, Ju1; Sui, Yudong1; Yu, Xiaohua1,2; Yang, Yongqiang3 |
| 刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
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| 出版日期 | 2024-10-28 |
| 卷号 | 88页码:850-857 |
| 关键词 | First-principles calculations High-throughput screening Transition metal phthalocyanines Oxygen reduction reactions |
| ISSN号 | 0360-3199 |
| DOI | 10.1016/j.ijhydene.2024.09.201 |
| 通讯作者 | Rong, Ju(JRong_@163.com) ; Sui, Yudong(suiyd2016@126.com) ; Yu, Xiaohua(xiaohua_y@163.com) |
| 英文摘要 | Developing economical non-platinum oxygen reduction reaction (ORR) catalysts is crucial for the continuous development of fuel cell technology. Transition metal phthalocyanines (TM-Pc) are recognized as ideal catalysts for ORR due to their high turnover frequency and structural tunability. However, the catalytic performance of TM-Pc monolayers with different central atom compositions in ORR has not been sufficiently investigated and explored so far. In this study, a series of TM-Pc monolayers with different central atom compositions were systematically screened to explore their interaction law and catalytic mechanism in ORR based on density functional theory, cleverly using a combination of high-throughput screening and experiment. Our calculations show that the change of the d-band center avoids the strong adsorption of intermediates, and the interaction strength between intermediates and TM-Pc determines the catalytic activities for the ORR. Among the 30 candidate materials, we identified two promising candidates, Fe-Pc and Mn-Pc, which not only have low over- potentials of 0.45 and 0.47 V but also have high thermodynamic and electrochemical stability. The results guide the rational design of high-performance ORR electrocatalysts and are also of reference significance for elucidating the catalytic mechanism of TM-Pc materials for ORR. |
| 资助项目 | Kunming University of Sci-ence and Technology Science and Technology Major Project of Yunnan Province[202202AG050011] ; National Natural Science Foundation of China[52362042] ; National Natural Science Foundation of China[U2202252] |
| WOS研究方向 | Chemistry ; Electrochemistry ; Energy & Fuels |
| 语种 | 英语 |
| WOS记录号 | WOS:001322534500001 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | Kunming University of Sci-ence and Technology Science and Technology Major Project of Yunnan Province ; National Natural Science Foundation of China |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Rong, Ju; Sui, Yudong; Yu, Xiaohua |
| 作者单位 | 1.Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Peoples R China 2.Yunnan Key Lab Integrated Computat Mat Engn Adv Li, Kunming 650093, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Shitao,Meng, Kun,Qin, Lei,et al. High-throughput screening of transition metal phthalocyanine electrocatalysts for oxygen reduction reactions[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2024,88:850-857. |
| APA | Wang, Shitao.,Meng, Kun.,Qin, Lei.,Wu, Yongzhi.,Wei, Yan.,...&Yang, Yongqiang.(2024).High-throughput screening of transition metal phthalocyanine electrocatalysts for oxygen reduction reactions.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,88,850-857. |
| MLA | Wang, Shitao,et al."High-throughput screening of transition metal phthalocyanine electrocatalysts for oxygen reduction reactions".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 88(2024):850-857. |
入库方式： OAI收割
来源：金属研究所
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