The structure-activity relationship of functional materials is an everlasting and desirable research question for material science researchers,where characterization and calculation tools are the keys to deciphering t...The structure-activity relationship of functional materials is an everlasting and desirable research question for material science researchers,where characterization and calculation tools are the keys to deciphering this intricate relationship.Here,we choose rechargeable battery materials as an example and introduce the most representative advanced characterization and calculation methods in four different scales:real space,energy,momentum space,and time.Current research methods to study battery material structure,energy level transition,dispersion relations of phonons and electrons,and time-resolved evolution are reviewed.From different views,various expression forms of structure and electronic structure are presented to understand the reaction processes and electrochemical mechanisms comprehensively in battery systems.According to the summary of the present battery research,the challenges and perspectives of advanced characterization and calculation techniques for the field of rechargeable batteries are further discussed.展开更多
文摘The structure-activity relationship of functional materials is an everlasting and desirable research question for material science researchers,where characterization and calculation tools are the keys to deciphering this intricate relationship.Here,we choose rechargeable battery materials as an example and introduce the most representative advanced characterization and calculation methods in four different scales:real space,energy,momentum space,and time.Current research methods to study battery material structure,energy level transition,dispersion relations of phonons and electrons,and time-resolved evolution are reviewed.From different views,various expression forms of structure and electronic structure are presented to understand the reaction processes and electrochemical mechanisms comprehensively in battery systems.According to the summary of the present battery research,the challenges and perspectives of advanced characterization and calculation techniques for the field of rechargeable batteries are further discussed.
基金financially supported by the Strategic Priority Research Program of the Chinese Academy of Sciences(XDB30000000)the National Natural Science Foundation of China(52192600,11790291,61888102,61999102,52001220,and 51822107)+1 种基金the National Key Research and Development Plan(2018YFA0703603)the Natural Science Foundation of Guangdong Province(2019B030302010)。
