Screening of dual-atom catalysts for hydrogen evolution reaction on graphdiyne

doi:10.1016/j.ijhydene.2024.12.169

IMR OpenIR

	Screening of dual-atom catalysts for hydrogen evolution reaction on graphdiyne
	Qin, Lei 1; Wang, Shitao 1; Rong, Ju 1; Wei, Yan 1; Yu, Xiaohua 1; Sui, Yudong 1; Yang, Yongqiang 2
通讯作者	Rong, Ju(JRong_kmust@163.com) ; Yu, Xiaohua(xiaohua_y@163.com) ; Sui, Yudong(suiyd2016@126.com)
	2025-01-20
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN	0360-3199
卷号	99 页码:409-417
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.
关键词	Screening Electrocatalysis Graphdiyne Dual-atom catalysts
资助者	Kunming University of Sci-ence and Technology Double First-Class Joint Special Project ; National Natural Science Foundation of China
DOI	10.1016/j.ijhydene.2024.12.169
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:001391377300001
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/180798
专题	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.