Electrochemical reactions catalyzed by carbon dots from computational investigations: functional groups, dopants, and defects

doi:10.1039/d3ta06361e

IMR OpenIR

	Electrochemical reactions catalyzed by carbon dots from computational investigations: functional groups, dopants, and defects
	Yang, Min 1,2,3; Qin, Bin 1; Si, Chaowei 1,2,3; Sun, Xiaoying 1; Li, Bo 1
通讯作者	Sun, Xiaoying(sunxiaoying78@163.com) ; Li, Bo(boli@synu.edu.cn)
	2023-12-15
发表期刊	JOURNAL OF MATERIALS CHEMISTRY A
ISSN	2050-7488
页码	41
摘要	Carbon dots (CDs) have attracted increasing attention due to their unique properties. Consequently, they have been demonstrated to be excellent multi-functional metal-free electrocatalysts, exhibiting an extraordinary catalytic performance compared with their conventional metal-based counterparts. In this review, we present a summary of the progress on electrochemical reactions, including hydrogen evolution reaction (HER), oxygen evolution reaction (OER), oxygen reduction reaction (ORR), carbon dioxide reduction reaction (CO2RR) and nitrogen reduction reaction (NRR) catalyzed by CDs or CD-derived materials based on computational simulations. The in-depth analysis establishes the correlation among electronic structure, catalyst geometry, and catalytic performance and provides possible strategies to tune the performance of these catalysts. For each investigated electrochemical reaction, DFT results are collected and analyzed to demonstrate the effects of functional groups, heteroatom dopants, and defects. In some cases, experimental studies will be discussed to complement the outcome from calculations. Functional groups such as oxygen ubiquitously exist on CDs, and thus the relation between functional group configuration and catalytic performance is examined and a possible solution for the calibration of different group properties simultaneously is suggested. The doping strategy as a common effective method to modulate the electrocatalytic performance of CDs mainly employs non-metals, transition metals, noble metals and their oxides as dopants. The general principle for the doping strategy is concluded based on available reports. Furthermore, due to the unsaturated coordination of CDs, defective sites including vacancies, edges, and dislocations are often very reactive during electrochemical reactions. Different from the previous experimental-oriented reviews, the focus of the current work is the nature of the active sites, the reaction pathway, and the description of the mechanism of catalytic reactions on CDs, which are fundamental for their rational optimization. The current review provides not only a timely account of the progress on CDs in key electrochemical reactions but also unique insights from theoretical computations for future optimization. The developments of carbon dots (CDs) catalysts in key electrochemistry process from computational simulation.
资助者	National Natural Science Foundation of China ; National Natural Science Foundation of China ; Shenyang Normal University ; Program for Excellent Talents in Shenyang Normal University ; Education Department of Liaoning Province
DOI	10.1039/d3ta06361e
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[22172100] ; National Natural Science Foundation of China[22372105] ; National Natural Science Foundation of China[BS202208] ; Shenyang Normal University ; Program for Excellent Talents in Shenyang Normal University[JYTZD2023183] ; Education Department of Liaoning Province
WOS研究方向	Chemistry ; Energy & Fuels ; Materials Science
WOS类目	Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS记录号	WOS:001135740300001
出版者	ROYAL SOC CHEMISTRY
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/183341
专题	中国科学院金属研究所
通讯作者	Sun, Xiaoying; Li, Bo
作者单位	1.Shenyang Normal Univ, Inst Catalysis Energy & Environm, Coll Chem & Chem Engn, Shenyang 110034, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Yang, Min,Qin, Bin,Si, Chaowei,et al. Electrochemical reactions catalyzed by carbon dots from computational investigations: functional groups, dopants, and defects[J]. JOURNAL OF MATERIALS CHEMISTRY A,2023:41.
APA	Yang, Min,Qin, Bin,Si, Chaowei,Sun, Xiaoying,&Li, Bo.(2023).Electrochemical reactions catalyzed by carbon dots from computational investigations: functional groups, dopants, and defects.JOURNAL OF MATERIALS CHEMISTRY A,41.
MLA	Yang, Min,et al."Electrochemical reactions catalyzed by carbon dots from computational investigations: functional groups, dopants, and defects".JOURNAL OF MATERIALS CHEMISTRY A (2023):41.