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KVP2O7 as a Robust High‐Energy Cathode for Potassium‐Ion Batteries: Pinpointed by a Full Screening of the Inorganic Registry under Specific Search Conditions
Advanced Energy Materials ( IF 24.4 ) Pub Date : 2018-01-19 , DOI: 10.1002/aenm.201703099 Woon Bae Park 1 , Su Cheol Han 2 , Chunguk Park 2 , Sung Un Hong 1 , Ugyu Han 1 , Satendra Pal Singh 1 , Young Hwa Jung 3 , Docheon Ahn 3 , Kee-Sun Sohn 1 , Myoungho Pyo 2
Advanced Energy Materials ( IF 24.4 ) Pub Date : 2018-01-19 , DOI: 10.1002/aenm.201703099 Woon Bae Park 1 , Su Cheol Han 2 , Chunguk Park 2 , Sung Un Hong 1 , Ugyu Han 1 , Satendra Pal Singh 1 , Young Hwa Jung 3 , Docheon Ahn 3 , Kee-Sun Sohn 1 , Myoungho Pyo 2
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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 ≈60% of K+ (60 mA h g−1) during either chemical or electrochemical oxidation/reduction. KVP2O7 shows an average discharge potential of ≈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 (P21/c) and a triclinic K1−xVP2O7
. 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 
phase of K1−xVP2O7 (x ≈0.6) remains stable during the C/D process, although it returns to the inborn P21/c phase after thermal treatment. It is believed that the data‐mining 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.
中文翻译：
KVP2O7作为钾离子电池的可靠高能阴极：在特定搜索条件下对无机注册表进行全面筛选的目的是明确的
通过全面筛选无机化合物结构数据库来选择钾离子电池（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KVP 2 O 7。在化学或电化学氧化/还原过程中，KVP 2 O 7可以可逆地抛弃/插入K +（60 mA hg -1）的约60 ％。KVP 2 O 7的平均放电电位相对于K / K +约为4.2 V ，对应于253 W h kg -1的能量密度KVP 2 O 7的这种高能量密度特性在快速充电/放电（C / D）和延长的氧化还原循环期间均得以保持。KVP 2 O 7的C / D还伴随着单斜KVP 2 O 7（P 2 1 / c）和斜线K 1- x VP 2 O 7之间的相变。新的K 1− x VP 2 O 7相的结构解释表明，K +萃取诱导了两个四面体PO的构象变化焦磷酸盐中有4个单位。所述的K相1- X VP 2 ö 7（X ≈0.6）保持在C / d过程稳定，虽然它返回到天生P 2 1 / ç热处理后的阶段。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，并且精确的KVP 2 O 7可以用作可靠的KIB阴极。
更新日期：2018-01-19
. 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 phase of K1−xVP2O7 (x ≈0.6) remains stable during the C/D process, although it returns to the inborn P21/c phase after thermal treatment. It is believed that the data‐mining 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.
中文翻译：
KVP2O7作为钾离子电池的可靠高能阴极：在特定搜索条件下对无机注册表进行全面筛选的目的是明确的
通过全面筛选无机化合物结构数据库来选择钾离子电池（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KVP 2 O 7。在化学或电化学氧化/还原过程中，KVP 2 O 7可以可逆地抛弃/插入K +（60 mA hg -1）的约60 ％。KVP 2 O 7的平均放电电位相对于K / K +约为4.2 V ，对应于253 W h kg -1的能量密度KVP 2 O 7的这种高能量密度特性在快速充电/放电（C / D）和延长的氧化还原循环期间均得以保持。KVP 2 O 7的C / D还伴随着单斜KVP 2 O 7（P 2 1 / c）和斜线K 1- x VP 2 O 7之间的相变
。新的K 1− x VP 2 O 7相的结构解释表明，K +萃取诱导了两个四面体PO的构象变化焦磷酸盐中有4个单位。所述的K相1- X VP 2 ö 7（X ≈0.6）保持在C / d过程稳定，虽然它返回到天生P 2 1 / ç热处理后的阶段。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，并且精确的KVP 2 O 7可以用作可靠的KIB阴极。
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