کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
187876 459649 2012 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Influence of the exchange-correlation potential on the electrochemical properties of multicomponent silicate cathode materials
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Influence of the exchange-correlation potential on the electrochemical properties of multicomponent silicate cathode materials
چکیده انگلیسی

In this paper we report density-functional theory (DFT) calculations at various levels of accuracy to compare the electrochemical properties of several silicate compounds as possible cathode materials in Li-ion batteries. We have tested the already known olivine-like structure (LiMSiO4, M = Mn, Fe, Co, and Ni) and the more recently discovered tetrahedral Pmn21 Li2MSiO4 (M = Mn, Fe, Co, and Ni). Our calculations show the influence of exchange and correlation potentials used to compute the redox potentials, electronic band gaps and other properties of these materials. A detailed study of the multicomponent effect on those characteristics gives us useful insight about how to improve the electrochemical performance of the cathode and its efficiency in the Li-ion battery.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Electrochimica Acta - Volume 80, 1 October 2012, Pages 84–89
نویسندگان
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