The identification of optimal active boron sites for N-2 reduction

时间:2020-07-07作者:浏览量:33


The identification of optimal active boron sites for N-2 reduction

作者:Yin, H (Yin, Hui)[ 1 ] ; Gan, LY (Gan, Li-Yong)[ 1,2,3 ] ; Wang, P (Wang, Ping)[ 1 ]


JOURNAL OF MATERIALS CHEMISTRY A


卷: 8  期: 7  页: 3910-3917

DOI: 10.1039/c9ta13700a


出版年: FEB 21 2020


文献类型:Article


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摘要

Identifying the nature of active centers and structure-performance correlations is of fundamental importance for the successful design of more energy-efficient and/or selective catalysts. Recently, the studies of metal-free catalysts containing sp(2)- or sp(3)-hybridized B sites have displayed an attractive prospect for N-2 reduction but have obscured the nature of the optimal active B species. Herein, with the aid of first-principles calculations, we explicitly disclose that sp(2)-hybridized B is the optimal species for providing high activity for N-2 reduction and particularly outstanding capability to suppress the competing hydrogen evolution reaction. Specifically, the system with B substituting an edge N atom in the cavity of C2N is proposed to be highly promising for N-2 reduction under mild conditions. The developed comprehensive insight is of clear significance for the rational design of advanced catalysts for NH3 synthesis under mild conditions.


关键词

KeyWords Plus:ELECTROCHEMICAL REDUCTION; AMMONIA-SYNTHESIS; NITROGEN-FIXATION; OXYGEN REDUCTION; ELECTRONIC-STRUCTURE; CATALYTIC-REDUCTION; ENERGY CALCULATIONS; ATOM CATALYSTS; TRANSITION; SURFACE


作者信息

通讯作者地址: Gan, LY; Wang, P (通讯作者)


显示更多South China Univ Technol, Sch Mat Sci & Engn, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510641, Peoples R China.

通讯作者地址: Gan, LY (通讯作者)

显示更多Chongqing Univ, Inst Struct & Funct, Chongqing 400030, Peoples R China.

通讯作者地址: Gan, LY (通讯作者)

显示更多Chongqing Univ, Dept Phys, Chongqing 400030, Peoples R China.

地址:


显示更多[ 1 ]‎ South China Univ Technol, Sch Mat Sci & Engn, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510641, Peoples R China

显示更多[ 2 ]‎ Chongqing Univ, Inst Struct & Funct, Chongqing 400030, Peoples R China

显示更多[ 3 ]‎ Chongqing Univ, Dept Phys, Chongqing 400030, Peoples R China

电子邮件地址:ganly@cqu.edu.cn; mspwang@scut.edu.cn


基金资助致谢

基金资助机构显示详情授权号

National Natural Science Foundation of China


51621001

National Key R&D Program of China

2018YFB1502104

Foundation for Research Groups of the Natural Science Foundation of Guangdong Province

2016A030312011

National Natural Science Foundation of China


51671087

11504303

Special Support Plan for National 10000-talents Program  

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出版商

ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND


期刊信息

Impact Factor (影响因子): Journal Citation Reports

类别 / 分类

研究方向:Chemistry; Energy & Fuels; Materials Science


Web of Science 类别:Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary