High-throughput screening of transition metal phthalocyanine electrocatalysts for oxygen reduction reactions

doi:10.1016/j.ijhydene.2024.09.201

IMR OpenIR

	High-throughput screening of transition metal phthalocyanine electrocatalysts for oxygen reduction reactions
	Wang, Shitao 1,2; Meng, Kun 1; Qin, Lei 1; Wu, Yongzhi 1; Wei, Yan 1; Rong, Ju 1; Sui, Yudong 1; Yu, Xiaohua 1,2; Yang, Yongqiang 3
通讯作者	Rong, Ju(JRong_@163.com) ; Sui, Yudong(suiyd2016@126.com) ; Yu, Xiaohua(xiaohua_y@163.com)
	2024-10-28
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN	0360-3199
卷号	88 页码:850-857
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.
关键词	First-principles calculations High-throughput screening Transition metal phthalocyanines Oxygen reduction reactions
资助者	Kunming University of Sci-ence and Technology Science and Technology Major Project of Yunnan Province ; National Natural Science Foundation of China
DOI	10.1016/j.ijhydene.2024.09.201
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:001322534500001
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/190216
专题	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.