氧化锡锂化的计算研究
Lithiation of Tin Oxide: A Computational Study
摘要：
我们建议，锂化的原始SnO形成层状的Li $_\text{X}$ O结构，而驱逐的锡原子聚集成“表面”平面分离的Li $_\text{X}$ O层。所提出的锂化模型与锡偏析成嵌在氧化锂基质中的纳米团簇的常见假设有很大不同。利用该模型，我们能够解释实验中观察到的各种锡键，并解释了SnO锂化时发生的三个体积膨胀阶段：（i）在低浓度下，Li表现为嵌入物种，导致体积小的增加;（ii）在中等浓度下，SnO转化为氧化锂，导致大的膨胀;（iii）最后，随着Li浓度进一步增加，发生氧化锂的饱和，直到形成层状Li $_2$ O。这最后一个过程导致适度的体积膨胀。我们还报告了一个“拉链”的成核机制，可以提供种子从氧化锡到氧化锂的转变。
英文摘要：
We suggest that the lithiation of pristine SnO forms a layered Li$_\text{X}$O structure while the expelled tin atoms agglomerate into 'surface' planes separating the Li$_\text{X}$O layers. The proposed lithiation model widely differs from the common assumption that tin segregates into nano-clusters embedded in the lithia matrix. With this model we are able to account for the various tin bonds that are seen experimentally and explain the three volume expansion phases that occur when SnO undergoes lithiation: (i) at low concentrations Li behaves as an intercalated species inducing small volume increases; (ii) for intermediate concentrations SnO transforms into lithia causing a large expansion; (iii) finally, as the Li concentration further increases a saturation of the lithia takes place until a layered Li$_2$O is formed. A moderate volume expansion results from this last process. We also report a 'zipper' nucleation mechanism that could provide the seed for the transformation from tin oxide to lithium oxide.
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