The conformational conversion of 1,3-dioxane vip encapsulated inside a cylindrical capsular host was investigated with PM3 method and single point energies were evaluated by B3LYP method. When entrapped in the capsu...The conformational conversion of 1,3-dioxane vip encapsulated inside a cylindrical capsular host was investigated with PM3 method and single point energies were evaluated by B3LYP method. When entrapped in the capsule, the vip tumbles were slower than that in the free condition. The influences of the inner phase of the capsule on the vip conformational conversion were discussed in detail.展开更多
石墨烯具有卓越的导电性和丰富的表面官能团,是突破锂金属电池关键瓶颈的前沿材料,但二维石墨烯存在范德华力堆叠、局部官能团过密等缺点,严重限制了其锂离子存储能力。为此,结合功能可设计的共价有机框架(COF)材料,设计了COF与三维石墨...石墨烯具有卓越的导电性和丰富的表面官能团,是突破锂金属电池关键瓶颈的前沿材料,但二维石墨烯存在范德华力堆叠、局部官能团过密等缺点,严重限制了其锂离子存储能力。为此,结合功能可设计的共价有机框架(COF)材料,设计了COF与三维石墨烯(G)相结合的分层级电极材料(COF@G),其富氮COF可诱导锂离子均匀沉积并抑制枝晶生长,而高导电性G特殊的蓄锂结构可提升对锂离子的存储能力。当G表面原位聚合10%(质量分数)的COF时,其组装的半电池在1.0 mA cm^(2)的电流密度下可稳定循环1200 h以上,其与LiFePO_(4)匹配的全电池在放电倍率为1.0 C条件下循环600次后仍能保持较高容量。展开更多
文摘The conformational conversion of 1,3-dioxane vip encapsulated inside a cylindrical capsular host was investigated with PM3 method and single point energies were evaluated by B3LYP method. When entrapped in the capsule, the vip tumbles were slower than that in the free condition. The influences of the inner phase of the capsule on the vip conformational conversion were discussed in detail.
文摘石墨烯具有卓越的导电性和丰富的表面官能团,是突破锂金属电池关键瓶颈的前沿材料,但二维石墨烯存在范德华力堆叠、局部官能团过密等缺点,严重限制了其锂离子存储能力。为此,结合功能可设计的共价有机框架(COF)材料,设计了COF与三维石墨烯(G)相结合的分层级电极材料(COF@G),其富氮COF可诱导锂离子均匀沉积并抑制枝晶生长,而高导电性G特殊的蓄锂结构可提升对锂离子的存储能力。当G表面原位聚合10%(质量分数)的COF时,其组装的半电池在1.0 mA cm^(2)的电流密度下可稳定循环1200 h以上,其与LiFePO_(4)匹配的全电池在放电倍率为1.0 C条件下循环600次后仍能保持较高容量。
