论文标题
锌表面通过藻酮涂层的工程化学机械性能
Engineering Chemo-Mechanical Properties of Zn Surfaces via Alucone Coating
论文作者
论文摘要
由于其高容量和低成本，锌（Zn）-ion电池（Azib）是下一代能源商店系统的有前途的候选人。 Despite their nominal performance, Zn anodes tend to rapidly develop dendrite and fracture, leading to substantial capacity loss and cycling stability failure.使用有机无机杂交分子进行良好控制的涂层非常有希望可以实质上改善其化学机械稳定性而不会损害其性能。我们在本文中对使用第一原理模拟的藻酮涂层锌表面的化学和机械稳定性进行了批判性评估。负吸附能表明藻酮和所选锌表面之间具有强大的内聚力强度。通过在劣质电荷分析中可以看到的界面上的电荷转移进一步验证了能量有利的藻酮涂层。藻酮涂层界面处的负面应力轮廓主要是表面重建的原因。表面弹性常数的贡献取决于滑动平面的选择和薄膜的厚度。通过考虑平面应力条件，我们计算了指示藻酮涂层基底薄膜延展性的机械性能。
Aqueous zinc (Zn)-ion batteries (AZIB) are promising candidates for the next-generation energy store systems due to their high capacity and low cost. Despite their nominal performance, Zn anodes tend to rapidly develop dendrite and fracture, leading to substantial capacity loss and cycling stability failure. Well-controlled coating using organic-inorganic hybrid molecules is highly promising to substantially improve their chemo-mechanical stability without compromising their performance. We herein present a critical assessment of the chemical and mechanical stability of alucone-coated Zn surfaces using first-principles simulations. Negative adsorption energies indicate strong cohesive strengths between alucone and the selected Zn surfaces. Energetically favorable alucone coatings are further verified by charge transfer at interfaces as seen through Bader charge analysis. Negative surface stress profiles at alucone coated interface are mostly responsible for surface reconstruction. The contributions of surface elastic constants are dependent on the selection of slip planes and the thickness of the thin film. By considering plane stress conditions, we calculate the mechanical properties which indicate the ductility of the alucone-coated basal thin film.
