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

文献类型：期刊论文

作者Kong, Lingyi5,6; Jiao, Dongxu5,6; Wang, Zhongxu5,6; Liu, Yuejie3,4; Shang, Yongchen5,6; Yin, Lichang2,4; Cai, Qinghai1,5,6; Zhao, Jingxiang4,5,6
刊名CHEMICAL ENGINEERING JOURNAL
出版日期2023
卷号451页码:9
关键词Urea electrosynthesis Porous boron nitride nanosheet Single metal atom anchoring Asymmetrical active sites Density functional theory
ISSN号1385-8947
DOI10.1016/j.cej.2022.138885
通讯作者Liu, Yuejie(liuyuejie@hrbnu.edu.cn) ; Yin, Lichang(lcyin@imr.ac.cn) ; Zhao, Jingxiang(zhaojingxiang@hrbnu.edu.cn)
英文摘要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.
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
语种英语
WOS记录号WOS:000875108400003
出版者ELSEVIER SCIENCE SA
资助机构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
源URL[http://ir.imr.ac.cn/handle/321006/176526]  
专题金属研究所_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.Heilongjiang Prov Collaborat Innovat Ctr Cold Reg, Harbin 150025, Peoples R China
2.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China
3.Harbin Normal Univ, Modern Expt Ctr, Harbin 150025, Peoples R China
4.Huaibei Normal Univ, Dept Phys & Elect Informat, Huaibei 235000, Anhui, Peoples R China
5.Harbin Normal Univ, Coll Chem & Chem Engn, Minist Educ, Harbin 150025, Peoples R China
6.Harbin Normal Univ, Key Lab Photon & Elect Bandgap Mat, Minist Educ, 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.

入库方式： OAI收割

来源：金属研究所

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