论文标题
Zn-Ion可充电电池的阴极材料的计算筛选
Computational screening of cathode materials for Zn-ion rechargeable batteries
论文作者
论文摘要
我们提出了一组全面的指标（包括获取和分析的方法），以筛选候选阴极材料，以依靠Zn $^{2+} $插入过程的可充电Zn-Ion水电池。该指标捕获了Zn $^{2+} $插入和运输材料中的可行性，充电和放电材料结构的热力学稳定性，阴极材料和电解质的电化学稳定性，体积膨胀，储能能力。该方法适用于众所周知的阴极材料（$α$ -Mno $ _2 $和V $ _2 $ o $ _5 $）以及一些潜在的替代方案（MOS $ _2 $，ZRP $ _2 $ _2 $ _7 $，MOO $ $ _3 $，以及FEO $ _2 $），以及FEO $ _2 $），以展示筛选工作流程和决策过程。我们表明，用于Zn-Ion水性可充电电池的阴极材料是一个多方面的问题，第一个主要计算可以帮助缩小搜索范围。尽管我们无法识别出特别成功的阴极材料，但在这项工作中开发的工具和技术可以更广泛地用于筛选一系列潜在的材料组成和结构，目的是识别使用不限于Zn $^{2+} $ ies Zn $^$^{2+} $ iess in Intercalation -Actrol储能机制的下一代阴极材料。
We propose a comprehensive set of indicators (including methods to obtain and analyse them) for computational screening of candidate cathode materials for rechargeable Zn-ion aqueous batteries relying on Zn$^{2+}$ intercalation processes. The indicators capture feasibility of Zn$^{2+}$ intercalation and transport within the material, the thermodynamic stability of charged and discharged material structures, electrochemical stability of the cathode material and electrolyte, volume expansion, and energy storage capacity. The approach was applied to well-known cathode materials ($α$-MnO$_2$ and V$_2$O$_5$) as well as some potential alternatives (MoS$_2$, ZrP$_2$O$_7$, MoO$_3$, and FeO$_2$) to demonstrate the screening workflow and the decision making process. We show that selection of cathode materials for Zn-ion aqueous rechargeable batteries is a multifaceted problem, and first principle calculations can help to narrow down the search. Despite us being unable to identify a particularly successful cathode material, tools and techniques developed in this work can be applied more broadly to screen a wider array of potential material compositions and structures, with the goal of identifying next generation cathode materials for aqueous rechargeable batteries with the intercalation energy storage mechanism not limited to Zn$^{2+}$ ions.
