Loading...
Please wait, while we are loading the content...
Sensitivity and Limitations of Structures from X-ray and Neutron-Based Diffraction Analyses of Transition Metal Oxide Lithium-Battery Electrodes
| Content Provider | United States Department of Energy Office of Scientific and Technical Information (OSTI.GOV) |
|---|---|
| Author | Liu, Hao Liu, Haodong Lapidus, Saul H. Meng, Y. Shirley Chupas, Peter J. Chapman, Karena W. |
| Organization | Argonne National Lab. (ANL), Argonne, IL (United States) |
| Organization | Energy Frontier Research Centers (EFRC) (United States). Northeastern Center for Chemical Energy Storage (NECCES) |
| Abstract | Lithium transition metal oxides are an important class of electrode materials for lithium-ion batteries. Binary or ternary (transition) metal doping brings about new opportunities to improve the electrode’s performance and often leads to more complex stoichiometries and atomic structures than the archetypal LiCoO2. Rietveld structural analyses of X-ray and neutron diffraction data is a widely-used approach for structural characterization of crystalline materials. But, different structural models and refinement approaches can lead to differing results, and some parameters can be difficult to quantify due to the inherent limitations of the data. Here, through the example of LiNi0.8Co0.15Al0.05O2 (NCA), we demonstrated the sensitivity of various structural parameters in Rietveld structural analysis to different refinement approaches and structural models, and proposed an approach to reduce refinement uncertainties due to the inexact X-ray scattering factors of the constituent atoms within the lattice. Furthermore, this refinement approach was implemented for electrochemically-cycled NCA samples and yielded accurate structural parameters using only X-ray diffraction data. The present work provides the best practices for performing structural refinement of lithium transition metal oxides. |
| Sponsorship | USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22) |
| Related Links | https://www.osti.gov/biblio/1393458 |
| Starting Page | A1802 |
| Ending Page | A1811 |
| Page Count | 10 |
| File Format | |
| ISSN | 00134651 |
| DOI | 10.1149/2.0271709jes |
| Journal | Journal of the Electrochemical Society |
| Volume Number | 164 |
| Issue Number | 9 |
| Language | English |
| Publisher | The Electrochemical Society |
| Publisher Date | 2017-06-21 |
| Publisher Department | Argonne National Lab. (ANL), Argonne, IL (United States) Energy Frontier Research Centers (EFRC) (United States). Northeastern Center for Chemical Energy Storage (NECCES) |
| Publisher Place | United States |
| Access Restriction | Open |
| Subject Keyword | ENERGY STORAGE MATERIALS SCIENCE layered lithium transition metal oxides neutron diffraction rietveld refinement x-ray diffraction |
| Content Type | Text |
| Resource Type | Article |
| Subject | Surfaces, Coatings and Films Materials Chemistry Renewable Energy, Sustainability and the Environment Electronic, Optical and Magnetic Materials Condensed Matter Physics Electrochemistry |
