An atomic-levelstrategy forthedesign of alowoverpotentialcatalystfor LiO2 batteries

Title
An atomic-levelstrategy forthedesign of alowoverpotentialcatalystfor LiO2 batteries
Authors
Hyung-Jin KimSung Chul JungYong-Kyu Han오시형
Keywords
Electrocatalyst; Nanoparticle; LiO2 battery; Sluggish kinetics; Density functional; calculation
Issue Date
2015-04
Publisher
Nano energy
Citation
VOL 13, 679-686
Abstract
Herein, weprovidecriticalinformationvia first-principles calculationstosolveoneofthemajor problemsofLi O2 batteries, namely,largeoverpotentialsduringthecharge–discharge process.First, we foundthatPtCoexhibitsremarkablylowoxygenreductionreaction(ORR)andoxygenevolution reaction(OER)overpotentialsof0.19and0.20V,respectively.Theseareconsiderablylowerthanthose of purePt(1.02and1.62V,respectively)andofhigh-performancePt3Co (1.02and1.13V, respectively).Thecompositionoptimizationofbimetallic catalystsistherefore criticalindeveloping an optimalLi O2 battery catalystwithanoverpotentialof nearlyzero.Second,ourcalculations demonstrate thatreplacingthelatetransitionmetalCoinPt3Co withtheearlytransitionmetalTi significantly decreasesoverpotentials,yieldingORRandOERoverpotentialsof0.34and0.82V, respectively.Theseresultsareoppositetothoseobtainedforfuelcells.Notably,ourresultssuggest that abimetalliccatalystwithpoorcatalyticactivityinfuelcellsmightshowexcellentactivityin Li O2 cells. Inparticular,combinationsofactivePtwith earlytransitionmetalsshouldbestudiedfor development ofbimetalliccatalystswithhighround-tripefficiency inLi O2 batteries.Finally,we suggest thattheadsorptionenergiesofLiandLiO2 are criticaldescriptorsofcatalyticactivityandthat they shouldbeusedtoscreennewcandidatematerials. ThisisbecauselowORRandOERoverpotentials are closelyrelatedtostrongLiandweakLiO2 adsorptions,respectively,onthecatalyticsurface. & 2015ElsevierLtd.Allrightsreserved.
URI
http://pubs.kist.re.kr/handle/201004/50416
ISSN
22112855
Appears in Collections:
KIST Publication > Article
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