LiNi1-xCoxO2 cathode materials for lithium ion batteries were synthesized by the co-precipitation and solid-state reaction methods with LiOH·H2O, Ni(NO3)2·6H2O and Co(NO3)2·6H2O as raw materials. The ma...LiNi1-xCoxO2 cathode materials for lithium ion batteries were synthesized by the co-precipitation and solid-state reaction methods with LiOH·H2O, Ni(NO3)2·6H2O and Co(NO3)2·6H2O as raw materials. The materials were characterized by XRD, SEM and electrochemical tests. The results showed that synthesized cathode materials were with layered structure similar to α-NaFeO2 and uniform morphology and nearly normal grain size distribution and better electrochemical performance when x was 0.18. The first charge and discharge capacity of the cathode material was 224.3 mAh·g-1 and 194.2 mAh·g-1, respectively. 88.5% of the first discharge capacity remained at the 20th cycle.展开更多
五员杂环及衍生物是重要的工业原料,有些具有重要的生理作用。为了探讨此类化合物结构特点、化学位移与活性之间的关系,本文采用密度泛函B3LYP和从头计算ab initio HF、MP2方法研究了呋喃、吡咯、噻吩的几何构型,用TD-DFT方法对分子的...五员杂环及衍生物是重要的工业原料,有些具有重要的生理作用。为了探讨此类化合物结构特点、化学位移与活性之间的关系,本文采用密度泛函B3LYP和从头计算ab initio HF、MP2方法研究了呋喃、吡咯、噻吩的几何构型,用TD-DFT方法对分子的电子光谱进行了计算,运用GAIO-HF计算了分子的化学位移,并将计算数据与实验值进行比较。结果表明：(1)选用MP2对此类化合物键长键角更为适宜；(2)三种化合物电子光谱的最大吸收波长很接近,溶液的计算值优于气相的；(3)分子的化学位移与反应活性有密切联系：化合物α位氢原子的δ_H值愈小,该化合物亲电取代反应活性愈高；同一杂环分子,氢原子的δ_H值愈小,该位置的亲电取代反应活性愈高。展开更多
文摘LiNi1-xCoxO2 cathode materials for lithium ion batteries were synthesized by the co-precipitation and solid-state reaction methods with LiOH·H2O, Ni(NO3)2·6H2O and Co(NO3)2·6H2O as raw materials. The materials were characterized by XRD, SEM and electrochemical tests. The results showed that synthesized cathode materials were with layered structure similar to α-NaFeO2 and uniform morphology and nearly normal grain size distribution and better electrochemical performance when x was 0.18. The first charge and discharge capacity of the cathode material was 224.3 mAh·g-1 and 194.2 mAh·g-1, respectively. 88.5% of the first discharge capacity remained at the 20th cycle.
文摘五员杂环及衍生物是重要的工业原料,有些具有重要的生理作用。为了探讨此类化合物结构特点、化学位移与活性之间的关系,本文采用密度泛函B3LYP和从头计算ab initio HF、MP2方法研究了呋喃、吡咯、噻吩的几何构型,用TD-DFT方法对分子的电子光谱进行了计算,运用GAIO-HF计算了分子的化学位移,并将计算数据与实验值进行比较。结果表明：(1)选用MP2对此类化合物键长键角更为适宜；(2)三种化合物电子光谱的最大吸收波长很接近,溶液的计算值优于气相的；(3)分子的化学位移与反应活性有密切联系：化合物α位氢原子的δ_H值愈小,该化合物亲电取代反应活性愈高；同一杂环分子,氢原子的δ_H值愈小,该位置的亲电取代反应活性愈高。
