南方科技大学知识苑(SUSTech KC): NiO Matrix Decorated by Ru Single Atoms: Electron-Rich Ru-Induced High Activity and Selectivity toward Electrochemical N2 Reduction

题名	NiO Matrix Decorated by Ru Single Atoms: Electron-Rich Ru-Induced High Activity and Selectivity toward Electrochemical N2 Reduction
作者	Huang, Xiang1 ; Wang, Jiong 2; Zhao, Changming1 ; Gan, Li-Yong 3,4; Xu, Hu1,5
通讯作者	Xu, Hu
发表日期	2023-04-01
DOI	10.1021/acs.jpclett.3c00372
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY LETTERS 影响因子和分区
ISSN	1948-7185
卷号	14 期号:16页码:3785-3793
摘要	Developing a single-atom catalyst with electron-rich active sites is a promising strategy for catalyzing the electrochemical N2 reduction reaction (NRR). Herein, we choose NiO(001) as a model template and deposit a series of single transition metal (TM) atoms with higher formal charges to create the electron-rich active centers. Our first-principles calculations show that low-valent Ru (+2) on NiO(001) can significantly activate N2, with its oxidation states varying from +2 to +4 throughout the catalytic cycle. The Ru/NiO(001) catalyst exhibits the best activity with a relatively low limiting potential of -0.49 V. Furthermore, under NRR operating conditions, the Ru site is primarily occupied by N2 rather than H, indicating that NRR overwhelms the hydrogen evolution reaction and thus exhibits excellent selectivity. Our work highlights the potential of designing catalysts with electron-rich active sites for NRR.
相关链接	[来源记录]
收录类别	SCI ; EI
语种	英语
重要成果	NI论文
学校署名	第一 ; 通讯
资助项目	Science, Technology, and Innovation Commission of Shenzhen Municipality[RCYX20200714114523069] ; National Natural Science Foundation of China[11974160] ; Guangdong Provincial Key Laboratory of Computational Science and Material Design[2019B030301001]
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000972242700001
出版者	AMER CHEMICAL SOC
EI入藏号	20231814040456
EI主题词	Atoms ; Catalytic oxidation ; Electrons ; Nickel oxide ; Reduction ; Ruthenium
EI分类号	Air Pollution Control:451.2 ; Precious Metals:547.1 ; Chemical Reactions:802.2 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Inorganic Compounds:804.2 ; Atomic and Molecular Physics:931.3
来源库	Web of Science
引用统计	被引频次[WOS]：7
成果类型	期刊论文
条目标识符	http://sustech.caswiz.com/handle/2SGJ60CL/536157
专题	理学院_物理系
作者单位	1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China 2.Soochow Univ, Coll Chem Chem Engn & Mat Sci, Innovat Ctr Chem Sci, Suzhou 215123, Peoples R China 3.Chongqing Univ, Inst Struct & Funct, Chongqing 400030, Peoples R China 4.Chongqing Univ, Dept Phys, Chongqing 400030, Peoples R China 5.Southern Univ Sci & Technol, Guangdong Prov Key Lab Computat Sci & Mat Design, Shenzhen 518055, Peoples R China
第一作者单位	物理系
通讯作者单位	物理系; 南方科技大学
第一作者的第一单位	物理系
推荐引用方式 GB/T 7714	Huang, Xiang,Wang, Jiong,Zhao, Changming,et al. NiO Matrix Decorated by Ru Single Atoms: Electron-Rich Ru-Induced High Activity and Selectivity toward Electrochemical N2 Reduction[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2023,14(16):3785-3793.
APA	Huang, Xiang,Wang, Jiong,Zhao, Changming,Gan, Li-Yong,&Xu, Hu.(2023).NiO Matrix Decorated by Ru Single Atoms: Electron-Rich Ru-Induced High Activity and Selectivity toward Electrochemical N2 Reduction.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,14(16),3785-3793.
MLA	Huang, Xiang,et al."NiO Matrix Decorated by Ru Single Atoms: Electron-Rich Ru-Induced High Activity and Selectivity toward Electrochemical N2 Reduction".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 14.16(2023):3785-3793.