{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Shang T"],"funding":["National Natural Science Foundation of China (National Science Foundation of China)"],"pagination":["5810"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9530229"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["13(1)"],"pubmed_abstract":["The operation of lithium-ion batteries involves electron removal from and filling into the redox orbitals of cathode materials, experimentally probing the orbital electron population thus is highly desirable to resolve the redox processes and charge compensation mechanism. Here, we combine quantitative convergent-beam electron diffraction with high-energy synchrotron powder X-ray diffraction to quantify the orbital populations of Co and O in the archetypal cathode material LiCoO<sub>2</sub>. The results indicate that removing Li ions from LiCoO<sub>2</sub> decreases Co t<sub>2g</sub> orbital population, and the intensified covalency of Co-O bond upon delithiation enables charge transfer from O 2p orbital to Co e<sub>g</sub> orbital, leading to increased Co e<sub>g</sub> orbital population "],"journal":["Nature communications"],"pubmed_title":["Real-space measurement of orbital electron populations for Li<sub>1-x</sub>CoO<sub>2</sub>."],"pmcid":["PMC9530229"],"funding_grant_id":["51991344","51788104","51672307","51421002","52025025"],"pubmed_authors":["Gao A","Wen Y","Su D","Hu YS","Wu L","Lin T","Zhu Y","Yu Q","Zhang Q","Liu X","Petricek V","Gu L","Zuo JM","Nan CW","Wang X","Shang T","Tang Z","Li H","Xiao R","Meng F","Li X","Rong X","Zhu J","Zhang Z","Xiao D"],"additional_accession":[]},"is_claimable":false,"name":"Real-space measurement of orbital electron populations for Li<sub>1-x</sub>CoO<sub>2</sub>.","description":"The operation of lithium-ion batteries involves electron removal from and filling into the redox orbitals of cathode materials, experimentally probing the orbital electron population thus is highly desirable to resolve the redox processes and charge compensation mechanism. Here, we combine quantitative convergent-beam electron diffraction with high-energy synchrotron powder X-ray diffraction to quantify the orbital populations of Co and O in the archetypal cathode material LiCoO<sub>2</sub>. The results indicate that removing Li ions from LiCoO<sub>2</sub> decreases Co t<sub>2g</sub> orbital population, and the intensified covalency of Co-O bond upon delithiation enables charge transfer from O 2p orbital to Co e<sub>g</sub> orbital, leading to increased Co e<sub>g</sub> orbital population ","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Oct","modification":"2025-04-19T21:21:27.608Z","creation":"2025-02-18T23:58:21.094Z"},"accession":"S-EPMC9530229","cross_references":{"pubmed":["36192395"],"doi":["10.1038/s41467-022-33595-0"]}}