UM
Affiliated with RCfalse
Designing Efficient Dual-Metal Single-Atom Electrocatalyst TMZnN6(TM = Mn, Fe, Co, Ni, Cu, Zn) for Oxygen Reduction Reaction
Lujie Cao1,2; Yangfan Shao2,3; Hui Pan2,4; Zhouguang Lu1
2020-05-01
Source PublicationJournal of Physical Chemistry C
ISSN1932-7447
Volume124Issue:21Pages:11301-11307
Abstract

TMN4 moiety (TM = Mn, Fe, Co, Ni, Cu, etc.)-based carbon structures have been demonstrated to be highly promising electrocatalysts for oxygen reduction reaction (ORR) in alkaline media. However, applying them in acidic proton-exchange membrane fuel cells remains a significant challenge because of their low efficiency. Herein, we rationally design efficient dual-metal single atom ORR electrocatalysts based on TMZnN6 (TM = Mn, Fe, Co, Ni, Cu, and Zn) moiety in acid by density-functional theory calculations. The results show that NiZnN6 and CuZnN6 show the potential application in ORR, which lies in the favorable end-on O2 adsorption way. After considering the *OH as the modifying ligand, CoZnN6(OH) and NiZnN6(OH) display excellent ORR performance with the limiting overpotential 0.47 and 0.41 eV, which is lower than on Pt(111) (0.48 V), showing potential alternatives for Pt/C. Importantly, changing transition-metal atoms would lead to distinct catalytic performances, perhaps reaching the top of the volcano curve [In(kTM/kCu) vs Î"G*O)], and it will help in obtaining the best ORR electrocatalyst. This 2D monolayer can be extended to other electrocatalysts, that is, it can be used in N2 or CO2 reduction or H2 or O2 evolution.

DOI10.1021/acs.jpcc.0c01045
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000614615700001
Scopus ID2-s2.0-85086705767
Fulltext Access
Citation statistics
Cited Times [WOS]:8   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Corresponding AuthorHui Pan
Affiliation1.Department of Materials Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China
2.Institute of Applied Physics and Materials Engineering,University of Macau,999078,Macao
3.Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, P. R. China
4.Department of Physics and Chemistry, Faculty of Science and Technology, University of Macau, Macao SAR 999078, P. R. China
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING;  Faculty of Science and Technology
Recommended Citation
GB/T 7714
Lujie Cao,Yangfan Shao,Hui Pan,et al. Designing Efficient Dual-Metal Single-Atom Electrocatalyst TMZnN6(TM = Mn, Fe, Co, Ni, Cu, Zn) for Oxygen Reduction Reaction[J]. Journal of Physical Chemistry C,2020,124(21):11301-11307.
APA Lujie Cao,Yangfan Shao,Hui Pan,&Zhouguang Lu.(2020).Designing Efficient Dual-Metal Single-Atom Electrocatalyst TMZnN6(TM = Mn, Fe, Co, Ni, Cu, Zn) for Oxygen Reduction Reaction.Journal of Physical Chemistry C,124(21),11301-11307.
MLA Lujie Cao,et al."Designing Efficient Dual-Metal Single-Atom Electrocatalyst TMZnN6(TM = Mn, Fe, Co, Ni, Cu, Zn) for Oxygen Reduction Reaction".Journal of Physical Chemistry C 124.21(2020):11301-11307.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Lujie Cao]'s Articles
[Yangfan Shao]'s Articles
[Hui Pan]'s Articles
Baidu academic
Similar articles in Baidu academic
[Lujie Cao]'s Articles
[Yangfan Shao]'s Articles
[Hui Pan]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Lujie Cao]'s Articles
[Yangfan Shao]'s Articles
[Hui Pan]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.