Structural, Electrical, and Lithium Ion Dynamics of Li2MnO3 from Density Functional Theory
CHEN Yong-Chang1**, HUO Miao1, LIU Yang3, CHEN Tong4, LENG Cheng-Cai1, LI Qiang2, SUN Zhao-Lin2, SONG Li-Juan2
1School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 2Liaoning Key Laboratory of Petrochemical Catalytic Science and Technology, Liaoning Shihua University, Fushun 113001 3Sinopec Fushun Research Institute of Petroleum and Petrochemicals, Fushun 113001 4State Key Laboratory of Food Additive and Condiment Testing, Zhenjiang Entry-Exit Inspection Quarantine Bureau, Zhenjiang 212000
Abstract：The layered Li2MnO3 is investigated by using the first-principles calculations within the GGA and GGA+U scheme, respectively. Within the GGA+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 eV.
. [J]. 中国物理快报, 2015, 32(01): 17102-017102.
CHEN Yong-Chang, HUO Miao, LIU Yang, CHEN Tong, LENG Cheng-Cai, LI Qiang, SUN Zhao-Lin, SONG Li-Juan. Structural, Electrical, and Lithium Ion Dynamics of Li2MnO3 from Density Functional Theory. Chin. Phys. Lett., 2015, 32(01): 17102-017102.
2015, Vol. 32 
