Carbon Coating of LiFePO4 Can Be Strengthened by Sc and Ti
Carbon Coating of LiFePO4 Can Be Strengthened by Sc and Ti
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DOI：
10.1021/jp308903v
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发表时间：
2013-01
影响因子：
3.7
通讯作者：
W. Geng;T. Ohno
中科院分区：
文献类型：
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作者：
W. Geng;T. Ohno
碳涂层极大地促进了锂离子电池正极上的 LiFePO4 纳米粒子的电子传输，并且非常需要形成薄的、紧密附着的且均匀的碳层的方法。基于我们最近的第一原理计算发现，即石墨微晶更有可能通过 C-O 键合而不是依靠范德华力站立在 LiFePO4 (010) 表面上，我们在这项工作中寻找了有前途的共涂层物质，这些物质可以通过加强 C/LiFePO4 结合来增强石墨微晶的垂直取向。在我们研究的三种超价元素中，Sc（3+）、Ti（4+）和V（5+），发现Sc和Ti表现出良好的性能。 LiFePO4（010）表面上垂直石墨的结合能显着增加，从0.52增加到0.58（Sc）和0.61（Ti）eV/A，而具有相同表面的平行石墨烯片的结合能几乎没有变化。强化垂直石墨...
Carbon coating substantially promotes electron transport through LiFePO4 nanoparticles at the positive electrode in Li-ion batteries and approaches to forming thin, tightly attached, and uniform carbon layers are extremely desirable. On the basis of our recent first principles computational discovery that the graphite crystallites are more likely standing on the LiFePO4 (010) surface via C–O bonding rather than lying on van der Waals forces, we have in this work searched promising co-coating substances which can reinforce the perpendicular orientation of graphite crystallites by strengthening the C/LiFePO4 binding. Among the three supervalent elements we have studied, Sc (3+), Ti (4+), and V (5+), Sc and Ti are found to show good performance. The binding energy of perpendicular graphite on the LiFePO4 (010) surface increases noticeably from 0.52 to 0.58 (Sc) and 0.61 (Ti) eV/A, whereas the binding of a parallel graphene sheet with the same surface is nearly unchanged. A strengthened perpendicular graphite...