Developing Proton-Conductive Metal Coordination Polymer as Highly Efficient Electrocatalyst toward Oxygen Reduction

Huang, Xiang1; Gan, Li-Yong2,3; Wang, Jiong4; Ali, Sajjad1; He, Chang-Chun5; Xu, Hu6,7

2021-09-30

10.1021/acs.jpclett.1c02665

Journal of Physical Chemistry Letters   影响因子和分区

1948-7185

Developing earth-abundant transition metal (TM)-based electrocatalysts toward oxygen reduction reaction (ORR) is significant in overcoming the high cost of fuel cells. Herein, using an as-synthesized proton-conductive coordination polymer (termed TM-DHBQ) as a template, we investigate the ORR performance of a series of such TM-DHBQs via screening 3d, 4d, and 5d TMs. We find that most 3d TM-DHBQs exhibit distinguished durability under ORR turnover conditions. The formation energies of these TM-DHBQs and adsorption free energies of ORR intermediates show a good correlation with the number of outer electrons of TM ions in TM-DHBQs, enabling the formation energy as a robust ORR activity descriptor. The Sabatier-type volcano plot and microkinetic modeling coidentify Fe- and Co-DHBQs as two promising alternatives to Pt-based ORR electrocatalysts. For those TM-DHBQs showing strong bonding to oxygen species, the ORR intermediate is found to combine with the TM ion serving as the active center.

SCI ; EI

英语

NI论文

第一 ; 通讯

Science, Technology, and Innovation Commission of Shenzhen Municipality["RCYX20200714114523069","ZDSYS20190902092905285"] ; National Natural Science Foundation of China[11974160] ; Guangdong Provincial Key Laboratory of Computational Science and Material Design[2019B030301001]

Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical

WOS:000704299000002

AMER CHEMICAL SOC

20214010972126

Electrocatalysts ; Electrolysis ; Electrolytic reduction ; Fuel cells ; Oxygen

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

Web of Science

1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
2.Chongqing Univ, Inst Struct & Funct, Chongqing 400030, Peoples R China
3.Chongqing Univ, Dept Phys, Chongqing 400030, Peoples R China
4.Soochow Univ, Coll Chem Chem Engn & Mat Sci, Suzhou 215123, Peoples R China
5.South China Univ Technol, Dept Phys, Guangzhou 510640, Peoples R China
6.Southern Univ Sci & Technol, Dept Phys, Guangdong Prov Key Lab Computat Sci & Mat Design, Shenzhen 518055, Peoples R China
7.Southern Univ Sci & Technol, Shenzhen Key Lab Adv Quantum Funct Mat & Devices, Shenzhen 518055, Peoples R China

Huang, Xiang,Gan, Li-Yong,Wang, Jiong,et al. Developing Proton-Conductive Metal Coordination Polymer as Highly Efficient Electrocatalyst toward Oxygen Reduction[J]. Journal of Physical Chemistry Letters,2021,12(38):9197-9204.

Huang, Xiang,Gan, Li-Yong,Wang, Jiong,Ali, Sajjad,He, Chang-Chun,&Xu, Hu.(2021).Developing Proton-Conductive Metal Coordination Polymer as Highly Efficient Electrocatalyst toward Oxygen Reduction.Journal of Physical Chemistry Letters,12(38),9197-9204.

Huang, Xiang,et al."Developing Proton-Conductive Metal Coordination Polymer as Highly Efficient Electrocatalyst toward Oxygen Reduction".Journal of Physical Chemistry Letters 12.38(2021):9197-9204.