The high-temperature β-phase NaMnO2 is a promising material for Na-ion batteries（NIBs） due to its high capacity and abundant resources. However, the synthesis of phase-pure -NaMnO2 is burdensome and costineffective...The high-temperature β-phase NaMnO2 is a promising material for Na-ion batteries（NIBs） due to its high capacity and abundant resources. However, the synthesis of phase-pure -NaMnO2 is burdensome and costineffective because it needs to be sintered under oxygen atmosphere at high temperature and followed by a quenching procedure. Here we first report that the pure β phase can be stabilized by Cu-doping and easily synthesized by replacing a proportion of Mn with Cu via a simplified process including sintering in air and cooling to room temperature naturally. Based on the first-principle calculations, the band gap decreases from 0.7 eV to 0.3 eV, which indicates that the electronic conductivity can be improved by Cu-doping. The designed -NaCu（0.1）Mn（0.9）O2 is applied as cathode in NIBs, exhibiting an energy density of 419 Wh/kg and better performance in terms of rate capability and cycling stability than those in the undoped case.展开更多
From first principle calculations, we demonstrate that LiXS_2（X = Ga, In） compounds have potential applications as cathode materials for Li ion batteries. It is shown that Li can be extracted from the LiXS_2 lattice...From first principle calculations, we demonstrate that LiXS_2（X = Ga, In） compounds have potential applications as cathode materials for Li ion batteries. It is shown that Li can be extracted from the LiXS_2 lattice with relatively small volume change and the XS_4 tetrahedron structure framework remains stable upon delithiation. The theoretical capacity and average intercalation potential of the LiGaS_2（LiInS_2） cathode are 190.4（144._2） m Ah/g and 3.50 V（3.53 V）. The electronic structures of the LiXS_2 are insulating with band gaps of _2.88 eV and 1.99 eV for X = Ga and In, respectively.However, Li vacancies, which are formed through delithiation, change the electronic structure substantially from insulating to metallic structure, indicating that the electrical conductivities of the LiXS_2 compounds should be good during cycling.Li ion migration energy barriers are also calculated, and the results show that Li ion diffusions in the LiXS_2 compounds can be as good as those in the currently widely used electrode materials.展开更多
基金Supported by the National Key Technologies R&D Program of China under Grant No 2016YFB0901500the National Nature Science Foundation of China under Grant Nos 51725206 and 51421002
文摘The high-temperature β-phase NaMnO2 is a promising material for Na-ion batteries（NIBs） due to its high capacity and abundant resources. However, the synthesis of phase-pure -NaMnO2 is burdensome and costineffective because it needs to be sintered under oxygen atmosphere at high temperature and followed by a quenching procedure. Here we first report that the pure β phase can be stabilized by Cu-doping and easily synthesized by replacing a proportion of Mn with Cu via a simplified process including sintering in air and cooling to room temperature naturally. Based on the first-principle calculations, the band gap decreases from 0.7 eV to 0.3 eV, which indicates that the electronic conductivity can be improved by Cu-doping. The designed -NaCu（0.1）Mn（0.9）O2 is applied as cathode in NIBs, exhibiting an energy density of 419 Wh/kg and better performance in terms of rate capability and cycling stability than those in the undoped case.
基金Project supported by the National High Technology and Development Key Program,China(Grant No.2015AA034201)the National Natural Science Foundation of China(Grant Nos.11234013 and 11264014)+1 种基金the Natural Science Foundation of Jiangxi Province,China(Grant Nos.20133ACB21010,20142BAB212002,and 20132BAB212005)the Foundation of Jiangxi Provincial Education Committee,China(Grant Nos.GJJ14254 and KJLD14024)
文摘From first principle calculations, we demonstrate that LiXS_2（X = Ga, In） compounds have potential applications as cathode materials for Li ion batteries. It is shown that Li can be extracted from the LiXS_2 lattice with relatively small volume change and the XS_4 tetrahedron structure framework remains stable upon delithiation. The theoretical capacity and average intercalation potential of the LiGaS_2（LiInS_2） cathode are 190.4（144._2） m Ah/g and 3.50 V（3.53 V）. The electronic structures of the LiXS_2 are insulating with band gaps of _2.88 eV and 1.99 eV for X = Ga and In, respectively.However, Li vacancies, which are formed through delithiation, change the electronic structure substantially from insulating to metallic structure, indicating that the electrical conductivities of the LiXS_2 compounds should be good during cycling.Li ion migration energy barriers are also calculated, and the results show that Li ion diffusions in the LiXS_2 compounds can be as good as those in the currently widely used electrode materials.
