Screening of dual-atom catalysts for hydrogen evolution reaction on graphdiyne
文献类型：期刊论文
| 作者 | Qin, Lei1; Wang, Shitao1; Rong, Ju1; Wei, Yan1; Yu, Xiaohua1; Sui, Yudong1; Yang, Yongqiang2 |
| 刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| 出版日期 | 2025-01-20 |
| 卷号 | 99页码:409-417 |
| 关键词 | Screening Electrocatalysis Graphdiyne Dual-atom catalysts |
| ISSN号 | 0360-3199 |
| DOI | 10.1016/j.ijhydene.2024.12.169 |
| 通讯作者 | Rong, Ju(JRong_kmust@163.com) ; Yu, Xiaohua(xiaohua_y@163.com) ; Sui, Yudong(suiyd2016@126.com) |
| 英文摘要 | Recent studies show that dual-atom catalysts (DACs) on GDY enhance catalytic efficiency. However, selecting DACs structures that are easy to synthesize and suitable for large-scale applications remains a significant challenge. We used density functional theory (DFT) and the computational hydrogen electrode (CHE) model for screening of GDY-anchoring transition metals, aiming to reduce precious metal use. Through screening, we have discovered that Pd2@GDY exhibited an HER overpotential as low as 0.09 V, demonstrating satisfactory HER performance. Ni2@GDY exhibited a higher adsorption affinity for the second hydrogen atom, facilitating the HER through the Volmer-Tafel mechanism, thereby enhancing the HER rate. Additionally, we have found that the interaction between the two transition metals in this structural configuration enhanced adsorption strength and synergistically promoted the HER. Our research has the potential to advance the rational design of highly efficient DACs. |
| 资助项目 | Kunming University of Sci-ence and Technology Double First-Class Joint Special Project[202101BE070001-011] ; 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:001391377300001 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | Kunming University of Sci-ence and Technology Double First-Class Joint Special Project ; 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; Yu, Xiaohua; Sui, Yudong |
| 作者单位 | 1.Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Peoples R China 2.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Qin, Lei,Wang, Shitao,Rong, Ju,et al. Screening of dual-atom catalysts for hydrogen evolution reaction on graphdiyne[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2025,99:409-417. |
| APA | Qin, Lei.,Wang, Shitao.,Rong, Ju.,Wei, Yan.,Yu, Xiaohua.,...&Yang, Yongqiang.(2025).Screening of dual-atom catalysts for hydrogen evolution reaction on graphdiyne.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,99,409-417. |
| MLA | Qin, Lei,et al."Screening of dual-atom catalysts for hydrogen evolution reaction on graphdiyne".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 99(2025):409-417. |
入库方式： OAI收割
来源：金属研究所
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