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首页> 外文期刊>Advanced energy materials >KVP_2O_7 as a Robust High-Energy Cathode for Potassium-Ion Batteries: Pinpointed by a Full Screening of the Inorganic Registry under Specific Search Conditions
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KVP_2O_7 as a Robust High-Energy Cathode for Potassium-Ion Batteries: Pinpointed by a Full Screening of the Inorganic Registry under Specific Search Conditions

机译：KVP_2O_7作为钾离子电池的稳健高能阴极：在特定搜索条件下通过全面筛选无机注册表来确定

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Candidates for high-energy cathodes in potassium-ion batteries (KIBs) are selected by fully screening the inorganic compound structure database. The compounds that satisfy the specific conditions for plausible KIB cathodes are further subjected to theoretical and electrochemical verification, and KVP2O7 is finally pinpointed. KVP2O7 can reversibly desert/insert approximate to 60% of K+ (60 mA h g(-1)) during either chemical or electrochemical oxidation/reduction. KVP2O7 shows an average discharge potential of approximate to 4.2 V versus K/K+, which corresponds to an energy density of 253 W h kg(-1) at 0.25 C. This high energy density characteristic of KVP2O7 is maintained both during fast charge/discharge (C/D) and prolonged redox cycles. The C/D of KVP2O7 is also accompanied by a phase transition between a monoclinic KVP2O7 (P2(1)/c) and a triclinic K1-xVP2O7 (P (1) over bar). The structure interpretation of a new K1-xVP2O7 phase indicates that K+-extraction induces a conformational change of two tetrahedral PO4 units in pyrophosphates. The P (1) over bar phase of K1-xVP2O7 (x approximate to 0.6) remains stable during the C/D process, although it returns to the inborn P2(1)/c phase after thermal treatment. It is believed that the datamining protocol designed for this study will provide a new strategy for materials discovery and that the pinpointed KVP2O7 can be utilized as a reliable KIB cathode.
机译：通过全面筛选无机化合物结构数据库，选择钾离子电池（KIB）中高能阴极的候选人。满足特定条件的可能的KIB阴极的化合物还要经过理论和电化学验证，最后确定了KVP2O7。在化学或电化学氧化/还原过程中，KVP2O7可以可逆地抛弃/插入大约60％的K +（60 mA h g（-1））。 KVP2O7的平均放电电势相对于K / K +约为4.2 V，相当于0.25 C时的能量密度为253 W h kg（-1）。在快速充电/放电期间，KVP2O7的这种高能量密度特性得以保持（C / D）和延长的氧化还原循环。 KVP2O7的C / D还伴随着单斜KVP2O7（P2（1）/ c）和三斜K1-xVP2O7（P（1）over bar）之间的相变。对新的K1-xVP2O7相的结构解释表明，K +萃取引起焦磷酸盐中两个四面体PO4单元的构象变化。尽管在热处理后它返回到原始的P2（1）/ c相，但在C / D过程中，K1-xVP2O7的bar上的P（1）（x约等于0.6）保持稳定。可以相信，为这项研究设计的数据挖掘协议将为材料发现提供新的策略，而且精确的KVP2O7可以用作可靠的KIB阴极。

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