Advanced characterization of lithium battery materials with positrons

[摘要] Cathode materials are crucial to improved battery performance, in part because there are not yet materials that can maintain high power and stable cycling with a capacity comparable to that of anode materials. Our parameter-free, gradient-corrected model for electron-positron correlations predicts that spectroscopies based on positron annihilation can be deployed to study the effect of lithium intercalation in the oxide matrix of the cathode. The positron characteristics in oxides can be reliably computed using methods based on first-principles. Thus, we can enable a fundamental characterization of lithium battery materials involving positron annihilation spectroscopy and first-principles calculations. The detailed information one can extract from positron experiments could be useful for understanding and optimizing both battery materials and bi-functional catalysts for oxygen reduction and evolution.

[发布机构] Department of Physics, Northeastern University, Boston; MA; 02115, United States^1;Department of Low Temperature Physics, Faculty of Mathematics and Physics, Charles University, V Holeovikách 2, Prague; CZ-180 00, Czech Republic^2

[关键词] Battery performance;Bi-functional catalysts;Cath-ode materials;First-principles calculation;Gradient-corrected;Lithium battery materials;Lithium Intercalation;Oxygen reduction and evolution