The layered Li2MnO3 is investigated by using the first-principles calculations within the GGA and GGA-t-U scheme, respectively. Within the GGA4-U approach, the calculated intercalation voltage （ranges from 4,5 V to 4...The layered Li2MnO3 is investigated by using the first-principles calculations within the GGA and GGA-t-U scheme, respectively. Within the GGA4-U approach, the calculated intercalation voltage （ranges from 4,5 V to 4.9 V） is found to be in good agreement with experiments. From the analysis of electronic structure, the pure phase Li2MnO3 is insulating, which is indicative of poor electronic-conduction properties. However, further studies of lithium ion diffusion in bulk Li2MnO3 show that unlike the two-dimensional diffusion pathways in rock salt structure layered cathode materials, lithium can diffuse in a three-dimensional pathway in Li2MnO3, with moderate lithium migration energy barrier ranges from 0.57 to 0.63 e V.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 21363016the Natural Science Foundation of Jiangxi Province under Grant No 20142BAB216030the PhD Early Development Program of Nanchang Hangkong University under Grant No EA201502007
文摘The layered Li2MnO3 is investigated by using the first-principles calculations within the GGA and GGA-t-U scheme, respectively. Within the GGA4-U approach, the calculated intercalation voltage （ranges from 4,5 V to 4.9 V） is found to be in good agreement with experiments. From the analysis of electronic structure, the pure phase Li2MnO3 is insulating, which is indicative of poor electronic-conduction properties. However, further studies of lithium ion diffusion in bulk Li2MnO3 show that unlike the two-dimensional diffusion pathways in rock salt structure layered cathode materials, lithium can diffuse in a three-dimensional pathway in Li2MnO3, with moderate lithium migration energy barrier ranges from 0.57 to 0.63 e V.
