%0 Journal Article %1 Laubach2009b %A Laubach, Sonja %A Laubach, Stefan %A Schmidt, Peter C. %A Ensling, David %A Schmid, Stefan %A Jaegermann, Wolfram %A ThiGerman sz ligature en, Andreas %A Nikolowski, Kristian %A Ehrenberg, Helmut %D 2009 %I The Royal Society of Chemistry %J Phys. Chem. Chem. Phys. %K LiCoO2 battery %N 17 %P 3278-3289 %R 10.1039/B901200A %T Changes in the crystal and electronic structure of LiCoO2 and LiNiO2 upon Li intercalation and de-intercalation %U http://dx.doi.org/10.1039/B901200A %V 11 %X LixCoO2 and LixNiO2 (0.5 < x < 1) are used as prototype cathode materials in lithium ion batteries. Both systems show degradation and fatigue when used as cathode material during electrochemical cycling. In order to analyze the change of the structure and the electronic structure of LixCoO2 and LixNiO2 as a function of Li content x in detail, we have performed X-ray diffraction studies, photoelectron spectroscopy (PES) investigations and band structure calculations for a series of compounds Lix(Co,Ni)O2 (0 < xless-than-or-eq 1). The calculated density of states (DOS) are weighted by theoretical photoionization cross sections and compared with the DOS gained from the PES experiments. Consistently, the experimental and calculated DOS show a broadening of the Co/Ni 3d states upon lithium de-intercalation. The change of the shape of the experimental PES curves with decreasing lithium concentration can be interpreted from the calculated partial DOS as an increasing energetic overlap of the Co/Ni 3d and O 2p states and a change in the orbital overlap of Co/Ni and O wave functions.

@article{Laubach2009b, abstract = {LixCoO2 and LixNiO2 (0.5 < x < 1) are used as prototype cathode materials in lithium ion batteries. Both systems show degradation and fatigue when used as cathode material during electrochemical cycling. In order to analyze the change of the structure and the electronic structure of LixCoO2 and LixNiO2 as a function of Li content x in detail{,} we have performed X-ray diffraction studies{,} photoelectron spectroscopy (PES) investigations and band structure calculations for a series of compounds Lix(Co{,}Ni)O2 (0 < x[less-than-or-eq] 1). The calculated density of states (DOS) are weighted by theoretical photoionization cross sections and compared with the DOS gained from the PES experiments. Consistently{,} the experimental and calculated DOS show a broadening of the Co/Ni 3d states upon lithium de-intercalation. The change of the shape of the experimental PES curves with decreasing lithium concentration can be interpreted from the calculated partial DOS as an increasing energetic overlap of the Co/Ni 3d and O 2p states and a change in the orbital overlap of Co/Ni and O wave functions.}, added-at = {2012-09-17T10:58:41.000+0200}, author = {Laubach, Sonja and Laubach, Stefan and Schmidt, Peter C. and Ensling, David and Schmid, Stefan and Jaegermann, Wolfram and Thi[German sz ligature en, Andreas and Nikolowski, Kristian and Ehrenberg, Helmut}, biburl = {https://www.bibsonomy.org/bibtex/230f6dff28beaa9dda2ad13bee5859114/pmd}, description = {Changes in the crystal and electronic structure of LiCoO2 and LiNiO2 upon Li intercalation and de-intercalation - Physical Chemistry Chemical Physics (RSC Publishing)}, doi = {10.1039/B901200A}, interhash = {a35d33e1f7cc4e6d2100a94f9c96ca2d}, intrahash = {30f6dff28beaa9dda2ad13bee5859114}, journal = {Phys. Chem. Chem. Phys.}, keywords = {LiCoO2 battery}, number = 17, pages = {3278-3289}, publisher = {The Royal Society of Chemistry}, timestamp = {2012-09-17T11:12:00.000+0200}, title = {Changes in the crystal and electronic structure of LiCoO2 and LiNiO2 upon Li intercalation and de-intercalation}, url = {http://dx.doi.org/10.1039/B901200A}, volume = 11, year = 2009 }