Designing Efficient Dual-Metal Single-Atom Electrocatalyst TMZnN6(TM = Mn, Fe, Co, Ni, Cu, Zn) for Oxygen Reduction Reaction

Cao，Lujie1; Cao，Lujie2; Shao，Yangfan1; Shao，Yangfan2; Pan，Hui2; Pan，Hui3; Lu，Zhouguang1

2020-05-28

10.1021/acs.jpcc.0c01045

Journal of Physical Chemistry C   影响因子和分区

1932-7447

1932-7455

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.

EI

英语

第一 ; 通讯

20202608862293

Density functional theory ; Electrolysis ; Copper compounds ; Atoms ; Electrolytic reduction ; Transition metals ; Proton exchange membrane fuel cells (PEMFC) ; Manganese compounds ; Oxygen ; Nickel compounds ; Zinc compounds

Metallurgy and Metallography:531 ; Ore Treatment:533.1 ; Fuel Cells:702.2 ; Electrochemistry:801.4.1 ; Chemical Reactions:802.2 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

2-s2.0-85086705767

Scopus

1.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 Physics and Chemistry,Faculty of Science and Technology,University of Macau,999078,Macao

Cao，Lujie,Cao，Lujie,Shao，Yangfan,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.

Cao，Lujie.,Cao，Lujie.,Shao，Yangfan.,Shao，Yangfan.,Pan，Hui.,...&Lu，Zhouguang.(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.

Cao，Lujie,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.