Inorganic Chemistry Frontiers
Inorganic Chemistry Frontiers
复制标题
DOI：
--
复制
发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Valerio Gulino;A. Wołczyk;A. Golov;R. Eremin;Mauro Palumbo;Carlo Nervi;V. Blatov;D. Proserpio
中科院分区：
文献类型：
--
作者：
Valerio Gulino;A. Wołczyk;A. Golov;R. Eremin;Mauro Palumbo;Carlo Nervi;V. Blatov;D. Proserpio
在密度泛函理论计算的基础上，用轻推弹性带方法分析了LiBH4，LiNH2，Li2NH，Li2BH4NH2，Li4BH4（NH2）3和Li5（BH4）3NH配合物中锂离子的迁移.此外，采用基于Voronoi分区的方法，在ToposPro程序包中实现，以确定复杂的晶体中的空腔和通道，并计算可能的锂离子迁移路径。的锂离子电导率在六个化合物，电化学阻抗谱测量的实验数据，已采取从文献和活化能已确定的统计分析。实验和计算的活化能之间的联系已被证明，表明拓扑分析可以提供很好的提示，在复杂的离子电导率的估计。
On the basis of DFT calculations, Li-ion migration was analyzed for LiBH 4 , LiNH 2 , Li 2 NH, Li 2 BH 4 NH 2 , Li 4 BH 4 (NH 2 ) 3 and Li 5 (BH 4 ) 3 NH complex hydrides by means of the nudged elastic band method. In addition, a Voronoi-partition-based method, as implemented in the ToposPro program package, was adopted to determine cavities and channels in the complex hydrides and possible Li-ion migration pathways were computed. Experimental data for the Li-ion conductivity in the six compounds, measured by electrochemical impedance spectroscopy, have been taken from the literature and activation energies have been determined by a statistical analysis. A link between experimental and calculated activation energies has been evidenced, suggesting that topological analysis can provide good hints for the estimation of ion conductivity in complex hydrides.