Single metal atom anchored on porous boron nitride nanosheet for efficient collaborative urea electrosynthesis: A computational study

doi:10.1016/j.cej.2022.138885

IMR OpenIR

	Single metal atom anchored on porous boron nitride nanosheet for efficient collaborative urea electrosynthesis: A computational study
	Kong, Lingyi 1,2; Jiao, Dongxu 1,2; Wang, Zhongxu 1,2; Liu, Yuejie 4,5; Shang, Yongchen 1,2; Yin, Lichang 3,5; Cai, Qinghai 1,2,6; Zhao, Jingxiang 1,2,5
通讯作者	Liu, Yuejie(liuyuejie@hrbnu.edu.cn) ; Yin, Lichang(lcyin@imr.ac.cn) ; Zhao, Jingxiang(zhaojingxiang@hrbnu.edu.cn)
	2023
发表期刊	CHEMICAL ENGINEERING JOURNAL
ISSN	1385-8947
卷号	451 页码:9
摘要	Urea electrosynthesis under ambient conditions has been emerging as a sustainable strategy to replace the harsh industrial process, in which the activation of the inert N2 molecule and the then C-N coupling still remain the huge challenge due to the lack of advanced electrocatalysts with multiple active sites. Here, by means of density functional theory (DFT) computations, a new family of electrocatalysts with asymmetrical triple active sites was proposed to boost urea production by anchoring single metal atoms on porous boron nitride nanosheet with divacancy (M/p-BN). Through the high-throughput screening, we found that the anchored Fe and Co atoms exhibit satisfied catalytic activity for urea formation with low limiting potentials, moderate kinetic barriers for C-N coupling reaction, and excellent suppressing effect on the side reactions, in which Fe/Co and their adjacent two B atoms perform as collaborative adsorption sites. Furthermore, the high activity of the two promising catalysts can be well rationalized by their optimal binding strength with the NCON* species, which is mainly determined by the intrinsic charge distribution on the active sites. This work suggested that the anchoring of a single metal atom can highly activate BN nanosheet to achieve multiple active sites, which opens a new avenue to develop novel and efficient catalysts for other electrocatalytic reactions.
关键词	Urea electrosynthesis Porous boron nitride nanosheet Single metal atom anchoring Asymmetrical active sites Density functional theory
资助者	Natural Science Funds for Distinguished Young Scholar of Heilongjiang Province ; Natural Science Foundation of Heilongjiang Province of China ; Harbin Normal University Graduate Student Innovation Project
DOI	10.1016/j.cej.2022.138885
收录类别	SCI
语种	英语
资助项目	Natural Science Funds for Distinguished Young Scholar of Heilongjiang Province[JC2018004] ; Natural Science Foundation of Heilongjiang Province of China[TD2020B001] ; Harbin Normal University Graduate Student Innovation Project[HSDSSCX2022-12]
WOS研究方向	Engineering
WOS类目	Engineering, Environmental ; Engineering, Chemical
WOS记录号	WOS:000875108400003
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：39[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/321006/176527
专题	中国科学院金属研究所
通讯作者	Liu, Yuejie; Yin, Lichang; Zhao, Jingxiang
作者单位	1.Harbin Normal Univ, Coll Chem & Chem Engn, Minist Educ, Harbin 150025, Peoples R China 2.Harbin Normal Univ, Key Lab Photon & Elect Bandgap Mat, Minist Educ, Harbin 150025, Peoples R China 3.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China 4.Harbin Normal Univ, Modern Expt Ctr, Harbin 150025, Peoples R China 5.Huaibei Normal Univ, Dept Phys & Elect Informat, Huaibei 235000, Anhui, Peoples R China 6.Heilongjiang Prov Collaborat Innovat Ctr Cold Reg, Harbin 150025, Peoples R China
推荐引用方式 GB/T 7714	Kong, Lingyi,Jiao, Dongxu,Wang, Zhongxu,et al. Single metal atom anchored on porous boron nitride nanosheet for efficient collaborative urea electrosynthesis: A computational study[J]. CHEMICAL ENGINEERING JOURNAL,2023,451:9.
APA	Kong, Lingyi.,Jiao, Dongxu.,Wang, Zhongxu.,Liu, Yuejie.,Shang, Yongchen.,...&Zhao, Jingxiang.(2023).Single metal atom anchored on porous boron nitride nanosheet for efficient collaborative urea electrosynthesis: A computational study.CHEMICAL ENGINEERING JOURNAL,451,9.
MLA	Kong, Lingyi,et al."Single metal atom anchored on porous boron nitride nanosheet for efficient collaborative urea electrosynthesis: A computational study".CHEMICAL ENGINEERING JOURNAL 451(2023):9.