A combined computational/experimental study on LiNi 1/3 Co 1/3 Mn 1/3 O 2 is presented. Both density functional theory and experiments are used to probe the active redox pairs and changes in electronic structure of LiNi 1/3 Co 1/3 Mn 1/3 O 2 during intercalation or deintercalation of Li. The phase stability and voltage curve of this material are also shown in this paper. Both the experimental and computational data show that LiNi 1/3 Co 1/3 Mn 1/3 O 2 material is a high-capacity stable electrode for advanced rechargeable lithium ion batteries.

In-situ X-ray absorption spectroscopic investigations have been carried out to examine the changes of the electronic transitions and local structure at the Mn, Co, and Ni K-edge for the LiNi 1/3 Co 1/3 Mn 1/3 O 2 electrode during charging and discharging process in this study. It was found that only Ni atom in Li 1-x Ni 1/3 Co 1/3 Mn 1/3 O 2 is electroactive from the evolution of the XANES spectra and the bond length variation of Ni-O. It was found that the redox pairs of Ni 2+ /Ni 3+ and Ni 3+ /Ni 4+ exist and the oxidation states of Mn and Co remain as Mn IV and Co III , respectively, in Li 1-x Ni 1/3 Co 1/3 Mn 1/3 O 2 upon charge and discharge. The oxygen, rather than the transition-metal ions (Ni, Co, and Mn), functions as electron donor at the end of charge. In addition, the irreversible capacity at the first cycle derives mainly from the appearance of inactive Ni, which is evidenced by the energy shift E -E 0 of the absorption edge for the Ni absorber and the bond length change of the Ni-O. A decrease/increase of Debye-Waller factor of Ni-O contribution results from a decrease/increase of Jahn-Teller active Ni III concentration during cycling. The trends of the variations for the bond length and Debye-Waller factor for the second shell Mn-M and Ni-M contributions are significant and similar, suggesting the short-range ordering between Ni II and Mn IV may take place in this compound.

Major parameters and optimum storage volumes of rooftop rain water harvesting systems (RRWHSs) have not been investigated in detail in Taiwan. Accordingly, the four major parameters of RRWHSs were herein identified and elucidated using a simulation method. Because the performance of the RRWHSs is sensitive to the runoff coefficient, a field experiment was conducted to determine the runoff coefficient more precisely for various types of roofs. A simulation model including production theory was developed and employed to estimate the most cost effective combination of the roof area and the storage capacity that best supplies a specific volume of water. Consequently, the expansion path of optimum solutions for different volumetric reliability of water supply can be determined. Additionally, the method based on the marginal rate of substitution can be used for determining the rational volumetric reliability. The procedures developed herein constitute an effective tool for preliminarily estimating the most satisfactory storage capacity of any specific roof area and for determining the rational reliability of a corresponding water supply. (KEY TERMS: rooftop rain water harvesting system; urban water management; cost function optimization; water supply; reliability analysis; runoff coefficient.)Liaw, Chao-Hsien and Yao