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151.
ABSTRACTSulfur monoxide radical has widely been detected in outer space using ground-state spectroscopy. The a 1Δ2 and b 1Σ+0+ states of this radical have low excitation energies, and they possibly exist in outer space. In this work, the potential energy curves and dipole moment functions of the two states were evaluated using the complete active space self- consistent field method, followed by the valence internally contracted multireference configuration interaction approach. The transition line positions, oscillator strengths, band transition dipole matrix elements, Einstein A coefficients, and Franck–Condon factors of all transitions were calculated for lower vibrational levels at rotational angular momentum quantum number J up to 150. The transition line positions calculated in this study are in good agreement with the experimental results. The rovibrational transition became noticeably weak at Δυ > 5. Comparing the results of a 1Δ2 and b 1Σ+0+ states reported in this paper with the previous values, we conclude that these results are the most accurate and complete to date. 相似文献
152.
153.
Yijia Shao Zhiyuan Lu Luoqian Li Yanni Liu Lijun Yang Ting Shu Xiuhua Li Shijun Liao 《Molecules (Basel, Switzerland)》2022,27(7)
Lithium-rich manganese-based layered cathode materials are considered to be one of the best options for next-generation lithium-ion batteries, owing to their ultra-high specific capacity (>250 mAh·g−1) and platform voltage. However, their poor cycling stability, caused by the release of lattice oxygen as well as the electrode/electrolyte side reactions accompanying complex phase transformation, makes it difficult to use this material in practical applications. In this work, we suggest a molybdenum surface modification strategy to improve the electrochemical performance of Li1.2Mn0.54Ni0.13Co0.13O2. The Mo-modified Li1.2Mn0.54Ni0.13Co0.13O2 material exhibits an enhanced discharge specific capacity of up to 290.5 mAh·g−1 (20 mA·g−1) and a capacity retention rate of 82% (300 cycles at 200 mA·g−1), compared with 261.2 mAh·g−1 and a 70% retention rate for the material without Mo modification. The significantly enhanced performance of the modified material can be ascribed to the formation of a Mo-compound-involved nanolayer on the surface of the materials, which effectively lessens the electrolyte corrosion of the cathode, as well as the activation of Mo6+ towards Ni2+/Ni4+ redox couples and the pre-activation of a Mo compound. This study offers a facile and effective strategy to address the poor cyclability of lithium-rich manganese-based layered cathode materials. 相似文献
154.
设计了一台3000A液态下阴极电解槽,阴极为轧制钨板设置在槽底部,电解过程中阴极表面形成一层金属液而充当液态阴极作用,继续析出的金属流入坩埚中,阳极为方块状石墨块,由导杆悬挂于可升降的水平导电母线上,阴极处于阳极投影下方,阴阳极之间水平平行布置.在此设计的电解槽上进行金属钕的电解试验,电解槽稳定运行,电解槽电压与传统上插阴阳极式电解槽相比,槽电压大幅降低至6V以内,电流效率达到80%以上,本文还考察了该电解槽的电压分布情况、电流电压曲线、电解槽的热场分布情况. 相似文献
155.
156.
>为获得综合性能更好的锂离子二次电池正极材料, 分析了Co掺杂对LixNiO2电化学性能的影响. 采用密度泛函DFT理论对LixNiO2和LixNi0.5Co0.5O2的平均放电电压和态密度进行了计算. 同时, 用共沉淀法制备了LixNiO2和LixNi0.5Co0.5O2锂离子二次电池正极材料, 并对其进行了XRD结构分析和恒流充放电测试. 实验和计算结果表明: 随锂离子嵌入正极(电池放电), 电池的电压逐渐降低, 材料的态密度峰向低能量方向移动; 与LixNiO2相比, LixNi0.5Co0.5O2的电压平台相对较高(当0.25≤x≤0.5), 而且在Li+嵌/脱时, LixNi0.5Co0.5O2的结构变化相对较小; Co离子的掺入, 减小了NiO6八面体的畸变度, 使材料的电化学稳定性得以提高. 在钴掺杂镍酸锂体系中, NiO6和CoO6具有相互的稳定作用. 相似文献
157.
158.
碳包覆LiFePO4的一步固相法制备及高温电化学性能 总被引:8,自引:0,他引:8
Carbon coated LiFePO4 cathode material was synthesized by one-step solid-state reaction and characterized by X-ray diffraction (XRD), field-emission-scanning electron microscope (FESEM). Electrochemical performances of the material as cathode in lithium-ion battery were investigated at medium and elevated temperature (30 and 55 ℃) by galvanostatic charge-discharge and A.C. impedance tests. The results show that carbon coated LiFePO4 powder exhibits a well-crystallized olivine structure and spherical morphology with an average particle size of about 500 nm. Galvanostatic charge-discharge tests show that the reversible discharge capacity at 1 C and 1.5 C rates was improved from 121 and 105 mAh·g-1 at 30 ℃ to 136 and 123 mAh·g-1 at 55℃, respectively, while the enhancement of high temperature on electrochemical performance is less obvious at a rate lower than 0.5 C. Impedance spectra analyses indicate that the cathode material has a remarkably higher lithium-ion diffusivity at 55 ℃ than that at 30 ℃, which improves the electrochemical performance at high temperature. 相似文献
159.
为了解释锂离子二次电池正极材料LiNi0.5Co0.5O2具有的优良充放电循环性能和高比容量特征,采用基于密度泛函理论(DFT)的第一性原理计算方法对LiNi0.5Co0.5O2和LiNiO2的相关特性进行了研究。结果表明LiNi0.5Co0.5O2的结构稳定性优于LiNiO2的原因在于充放电过程中体系中Ni、Co离子交替存在的价电子构型t2g6eg0。依据LiNi0.5Co0.5O2体系中Ni离子和Co离子相互独立的电极反应提出了适用于LiNixCo1-xO2(0≤x≤1)体系的独立充放电机理(0.2C、3.0~4.2 V vs Li+/Li),并得到实验的证实。 相似文献
160.
研究了一种新型有机醌类化合物1,4,5,8-四羟基-9,10-蒽醌(THAQ)及其氧化产物(O-THAQ)的电化学性能.循环伏安和充放电结果显示,在放电时材料中的羰基和羟基均被还原为烯醇锂盐(襒C—O-Li+)结构,其中羰基还原为烯醇锂盐结构的过程可逆.O-THAQ首次放电容量和循环性能都有显著提高,氧化产物的首次放电容量为250 mAh.g-1,20次循环容量为100 mAh.g-1.讨论了THAQ氧化前后性能差异的原因. 相似文献