Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO2 electroreduction toward various multi-carbon products

doi:10.1016/j.jechem.2022.01.023

IMR OpenIR

	Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO2 electroreduction toward various multi-carbon products
	Yang, Meiqi 1; Wang, Zhongxu 1; Jiao, Dongxu 1; Tian, Yu 2; Shang, Yongchen 1; Yin, Lichang 3; Cai, Qinghai 1,4; Zhao, Jingxiang 1
通讯作者	Tian, Yu(tiany516@nenu.edu.cn) ; Yin, Lichang(lcyin@imr.ac.cn) ; Zhao, Jingxiang(zhaojingxiang@hrbnu.edu.cn)
	2022-06-01
发表期刊	JOURNAL OF ENERGY CHEMISTRY
ISSN	2095-4956
卷号	69 页码:456-465
摘要	Compared to single-atom catalysts, supported metal clusters can exhibit enhanced activity and designated selectivity in heterogeneous catalysis due to their unique geometric and electronic features. Herein, by means of comprehensive density functional theory (DFT) computations, we systematically investigated the potential of several Ni clusters supported on graphdiyne (Ni-x/GDY, x = 1-6) for CO2 reduction reaction (CO2RR). Our results revealed that, due to the strong interaction between Ni atoms and sp-hybridized C atoms, these supported Ni clusters on GDY exhibit high stabilities and excellent electronic properties. In particular, according to the computed free energy profiles for CO2RR on these Ni-x/GDY systems, the anchored Ni-4 cluster was revealed to exhibit high CO2RR catalytic activity with a small limiting potential and moderate kinetic barrier for C-C coupling, and CH4, C2H5OH, and C3H7OH were identified as the main products, which can be attributed to its strong capacity for CO2 activation due to its unique configuration and excellent electronic properties. Thus, by carefully controlling the precise numbers of atoms in sub-nano clusters, the spatially confined Ni clusters can perform as promising CO2RR catalysts with high-efficiency and high-selectivity, which may provide a useful guidance to further develop novel and low-cost metal clusters-based catalysts for sustain CO2 conversion to valuable chemicals and fuels. (C) 2022 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences Published by Elsevier B.V. All rights reserved.
关键词	CO2 reduction Supported metal clusters Graphdiyne Multi-carbon products Density functional theory
资助者	Natural Science Funds (NSF) for Distinguished Young Scholar of Heilongjiang Province ; Specialized Fund for the Doctoral Research of Jilin Engineering Normal University
DOI	10.1016/j.jechem.2022.01.023
收录类别	SCI
语种	英语
资助项目	Natural Science Funds (NSF) for Distinguished Young Scholar of Heilongjiang Province[JC2018004] ; Specialized Fund for the Doctoral Research of Jilin Engineering Normal University[BSKJ201916]
WOS研究方向	Chemistry ; Energy & Fuels ; Engineering
WOS类目	Chemistry, Applied ; Chemistry, Physical ; Energy & Fuels ; Engineering, Chemical
WOS记录号	WOS:000813929300009
出版者	ELSEVIER
引用统计	被引频次：54[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/321006/174721
专题	中国科学院金属研究所
通讯作者	Tian, Yu; Yin, Lichang; Zhao, Jingxiang
作者单位	1.Harbin Normal Univ, Coll Chem & Chem Engn, Key Lab Photon & Elect Bandgap Mat, Minist Educ, Harbin 150025, Heilongjiang, Peoples R China 2.Jilin Engn Normal Univ, Inst Interdisciplinary Quantum Informat Technol, Changchun 130052, Jilin, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 4.Heilongjiang Prov Collaborat Innovat Ctr Cold Reg, Harbin 150025, Heilongjiang, Peoples R China
推荐引用方式 GB/T 7714	Yang, Meiqi,Wang, Zhongxu,Jiao, Dongxu,et al. Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO2 electroreduction toward various multi-carbon products[J]. JOURNAL OF ENERGY CHEMISTRY,2022,69:456-465.
APA	Yang, Meiqi.,Wang, Zhongxu.,Jiao, Dongxu.,Tian, Yu.,Shang, Yongchen.,...&Zhao, Jingxiang.(2022).Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO2 electroreduction toward various multi-carbon products.JOURNAL OF ENERGY CHEMISTRY,69,456-465.
MLA	Yang, Meiqi,et al."Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO2 electroreduction toward various multi-carbon products".JOURNAL OF ENERGY CHEMISTRY 69(2022):456-465.