First principles study on electronic properties and occupancy sites of molybdenum doped into LiFePO4 |
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| Authors: | Yan Wang Zhe-sheng Feng Jin-ju Chen Chuan Zhang Xiong Jin Jing Hu |
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| Affiliation: | 1. Department of Materials Science and Engineering, Nagoya Institute of Technology, Gokiso, Showa, Nagoya, Aichi 466-8555, Japan;2. PRESTO, Japan Science and Technology Agency, 4-1-8 Honcho Kawaguchi, Saitama 332-0012, Japan;3. Unit of Elements Strategy Initiative for Catalysts & Batteries (ESICB), Kyoto University, Katsura, Saikyo-ku, Kyoto 615-8520,Japan;4. Grobal Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute of Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan;5. Department of Frontier Materials, Nagoya Institute of Technology, Gokiso, Showa, Nagoya, Aichi 466-8555, Japan;1. Hebei Key Laboratory of Applied Chemistry, College of Environmental and Chemical Engineering, Yanshan University, Qinhuangdao 066004, China;2. State key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China;3. The Equipment Research Institute of the General Logistic Department of the Chinese People''s Liberation Army, Beijing 100010, China |
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| Abstract: | The electronic properties of Mo-doped LiFePO4 and occupancy sites of Mo are investigated by employing the density functional theory plane-wave pseudopotential method. The calculated results show that Mo doping at Fe site has lower formation energy, which implies that Mo dopants prefer to occupy Fe sites within the LiFePO4 lattice. Furthermore, the LiFe1?3/12Mo1/12PO4 has wider lithium ion migration channels than Li1?6/12Mo1/12FePO4. For the case of LiFe1?3/12Mo1/12PO4, the calculated narrow band gap (0.18 eV) indicates that the electronic conductivity of LiFePO4 could be enhanced by doping Mo at the Fe sites. The density of states and charge densities of LiFe1?3/12Mo1/12PO4 demonstrate that the Mo-4d states and MoO bonding play important roles in band gap reduction of LiFe1?3/12Mo1/12PO4. |
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