The LMTO method by Hans L. Skriver
By Hans L. Skriver
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Extra info for The LMTO method
However, DMC was detected at RT = 36min. by elevating the temperature of the inlet and GC oven to 100°C in a separate experiment. Identification of the generated species in the liquid was conducted by GC-MS, FTIR and Raman spectroscopy. Organic species with -C-O-C- units, most probably CH3-O-(CH2)2-OCH3, is the only recognizable generated substance in these three liquid samples (Figure 18). Other detected substances include EC, DMC, H2O and CH3OH as well as some contaminant species. This is understandable because (1) EC and DMC as well as methanol are the dominant species in the liquid while the generated liquid species are only traces in the mixture; (2) it is very difficult to wash out the contaminant species in the long DB5 column for GC-MS spectra.
Therefore the above reactions are suppressed. Based on the above analysis, the following reactions are supposed to occur between the carbonate solvent and LiCoO2. However, it is worth emphasizing that these reactions may take place without any electrochemical treatment to the samples. 1 to 3 explain the spontaneous decomposition of the solvent on the surface of the positive electrode particles. 4 actually explains why Al2O3 surface modification can improve the electrochemical performance of LiCoO2.
Both the oxygen and moisture contents in the glove box were below 10 ppm. Container made of SS could be used here because previous study51 indicated that the same reactions took place in a glass container (replacing the SS with PTFE as the body material of the container did not influence the experimental results). The mixture was mechanically stirred for 7 days at room temperature (25°C). 32mm and film thickness=20μm) for gas chromatography & mass spectroscopy (GC-MS). Later the liquid and the solid in the SS container were separated after the container was opened in the glove box.