固态电解质理论配方设计与实验验证.pdf

Adesignermaterialsapproach

forsolidbatterymaterials:theoryvs.experiments

Safetyisagreatconcernformetalionbatteries

•Everincreasingdemandsofmetalionbatteriestosustainalow-

carbonworld

•Fireaccidentsinvolvingnumerouslargescalebatterysystems

andelectricalvehicles

•HigherenergybatterieswithhigherVOCandenergydensitiesare

evenlesssafe

•Solidelectrolytesarerecognizedtobefundamentallypromising

Necessarytobeabletoformulatenewmaterialsmoreefficiently

atloweredcosts:sustainableresources,greenandcheapmatter.

MSUP-adesignerapproach

•configurations(shape,size,interface/surface)

Need•properties(mechanical,physical,chemical)

•functionalities(electronic,photonic,magnetic,

biological,catalytic…)

系统试验-》可靠表征

--》理论演绎Tosee

Theory

Tomake

MSUP

DataTounderstand

Experiment

MaterialsscienceTopredict

•compositions

•microstructures理论先行-》实验验证

--》工艺优化

•properties/functionalities

DFTbasisfordesigningbatterymaterials

➢ApproximationsforDFTonlyhiddeninXCfunctionals

➢Localfunctionals(LDA,GGA)largelydependabletostructure-energyproperties

atthegroundstate(zerokelvin,crystallinephases),e.g.PBEdescriptionofGGA

➢Entropy(vibrational)fordynamicallystablephasesdeterminedbygroundstate

binding

➢Electrochemicalpropertiesdictatedbycohesiveenergy(bindingenergyfromfree

atomsinlargevacuum).Thermalcontributionforbatterymaterialsrat