کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7727517 | 1497906 | 2016 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Crystal and electronic structure changes during the charge-discharge process of Na4Co3(PO4)2P2O7
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Sodium-ion batteries offer a potential solution to the problem of limited lithium resources, and the newly developed positive electrode material Na4Co3(PO4)2P2O7 is attracting significant attention due to its high rate, high capacity, and high voltage compared to other sodium-ion battery materials. However, details of its electronic structure and its charge/discharge behavior are still uncertain. Here we report detailed first-principles calculations of the desodiation behavior of Na4Co3(PO4)2P2O7 using the GGAÂ +Â U formalism of density functional theory. Assuming a stepwise desodiation process, removal of Na down to NaCo3(PO4)2P2O7 is found to be accompanied by oxidation of Co2+ to Co3+. Further removal of Na to give Co3(PO4)2P2O7 requires oxidation of oxygen 2p orbitals in the P2O7 polyhedra instead of Co3+ being oxidized to Co4+. The holes thus formed are expected to be strongly self-trapped, rendering them immobile at room temperature. At the same time, a large volume shrinkage is observed during this last desodiation step, constricting the Na migration channels. These two factors may explain the difficulty encountered experimentally in removing all Na from Na4Co3(PO4)2P2O7.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Power Sources - Volume 326, 15 September 2016, Pages 220-225
Journal: Journal of Power Sources - Volume 326, 15 September 2016, Pages 220-225
نویسندگان
Hiroki Moriwake, Akihide Kuwabara, Craig A.J. Fisher, Masafumi Nose, Hideki Nakayama, Shinji Nakanishi, Hideki Iba, Yuichi Ikuhara,