固态电解质理论配方设计与实验验证-邵国胜.pdf

1、A designer materials approach for solid battery materials:theory vs.experiments Dr/Prof Guosheng Shao 邵国胜State Centre for International Cooperation on Designer Low-carbon&Environmental Materials(CDLCEM)低碳环保材料智能设计国际联合实验室Zhengzhou University 郑州大学Zhengzhou Materials Genome Institute(ZMGI)http:/-Key Inn

2、ovation Organization of Henan ProvinceLiyang March 23-24,2024Safety is a great concern for metal ion batteries Ever increasing demands of metal ion batteries to sustain a low-carbon world Fire accidents involving numerous large scale battery systems and electrical vehicles Higher energy batteries wi

3、th higher VOC and energy densities are even less safe Solid electrolytes are recognized to be fundamentally promising Necessary to be able to formulate new materials more efficiently at lowered costs:sustainable resources,green and cheap matter.MSUP-a designer approachNeed configurations(shape,size,

4、interface/surface)properties(mechanical,physical,chemical)functionalities(electronic,photonic,magnetic,biological,catalytic)TheoryDataExperimentTo understandTo predictTo seeTo make compositions microstructures properties/functionalitiesMaterials scienceMSUP系统试验系统试验-可靠表征可靠表征-理论演绎理论演绎理论先行理论先行-实验验证实验验证

5、-工艺优化工艺优化DFT basis for designing battery materials Approximations for DFT only hidden in XC functionals Local functionals(LDA,GGA)largely dependable to structure-energy properties at the ground state(zero kelvin,crystalline phases),e.g.PBE description of GGA Entropy(vibrational)for dynamically stabl

6、e phases determined by ground state binding Electrochemical properties dictated by cohesive energy(binding energy from free atoms in large vacuum).Thermal contribution for battery materials rather trivial(energy for melting only around 10%of the cohesive energy)=+/Reasonably acceptable hybrid XC ava