Encapsulation of alkali metals （Li, Na, K, and Rb） into Zn12O12 nanocage has been inves- tigated using density functional theory. Encapsulation of Li and Na atoms is found to be thermodynamically favorable at 298 K ...Encapsulation of alkali metals （Li, Na, K, and Rb） into Zn12O12 nanocage has been inves- tigated using density functional theory. Encapsulation of Li and Na atoms is found to be thermodynamically favorable at 298 K and 100 kPa, with negative Gibbs free energy change AG of about -130.12 and -68.43 kJ/mol, respectively. By increasing the size of encapsu- lated atom the process become less favorable so that in the cases of K and Rb encapsulations the AG values are positive. The results indicate that the LUMO, Fermi level, and specially HOMO of the cluster are shifted to higher energies so that the HOMO-LUMO gap of the cluster is significantly narrowed in all the cases. After encapsulation of the alkali metals the work function of cluster is decreased due to the shift of the Fermi level to higher energies. Therefore, the emitted electron current density from the Zn12O12 cluster will be increased.展开更多
Sodium-ion batteries （NIBs） show great prospect on the energy storage applications benefiting from thei low cost and the abundant Na resources despite the expected lower energy density compared wit lithium-ion batte...Sodium-ion batteries （NIBs） show great prospect on the energy storage applications benefiting from thei low cost and the abundant Na resources despite the expected lower energy density compared wit lithium-ion batteries （LIBs）. To further enhance the competitive advantage, especially in energy densit3 developing the high-capacity carbon anode materials can be one of the effective approaches to realiz this goal. Herein, we report a novel carbon anode made from charcoal with a high capacity of ~400 Ah g i, wherein about 85% （〉330 mAh g^-1） of its total capacity is derived from the long plateau regio below ~0.1 V. which differs fiom those of typical hard carbon materials （~300 mAh g^-l） in NIBs but i similar to the graphite anode in LIBs. When coupled with air-stable Nao.gCuo.22Feo.3oMno.4802 oxid cathode, a high-energy density of ~240 Wh kg^-1 is achieved with good rate capability and cyclin stability. The discovery of this promising carbon anode is expected to further improve the energy densit of NIBs towards large-scale electrical energy storage.展开更多
In this work, a density functional theory （DFT） based first-principles study is carried out to investigate tile potential of phosphorene-like SiS and SiSe monolayers as anode materials for sodium-ion （Na-ion） bat-...In this work, a density functional theory （DFT） based first-principles study is carried out to investigate tile potential of phosphorene-like SiS and SiSe monolayers as anode materials for sodium-ion （Na-ion） bat- teries. Results show that both SiS and SiSe have large adsorption energies towards single Na atom of 0.94 and -0.43 eV, owing to the charge transfers from Na to SiS or SiSe. In addition, it is found that the highest Na concentration for both SiS and SiSe is x = 1 with the chemical formulas of NaSiS and NaSiSe, corresponding to the high theoretical specific capacities for Na storages of 445.6 and 250.4 mAh g 1, respectively. Moreover, Na diffusions are very fast and show strong directional behaviors on SiS and SiSe monolayers, with the energy barriers of only 0.135 and 0.158 eV, lower than those of con- ventional anode materials for Na-ion batteries such as Na2Ti3O7 （0.19 eV） and Na3Sb （0.21 eV）. Finally, although SiS and SiSe show semiconducting behaviors, they transform to metallic states after adsorbing Na atoms, indicating enhanced electrical conductivity during battery cycling. Given these advantages, it is expected that both SiS and SiSe monolayers are promising anode materials for Na-ion batteries, and in principle, other Na-based batteries as well.展开更多
文摘Encapsulation of alkali metals （Li, Na, K, and Rb） into Zn12O12 nanocage has been inves- tigated using density functional theory. Encapsulation of Li and Na atoms is found to be thermodynamically favorable at 298 K and 100 kPa, with negative Gibbs free energy change AG of about -130.12 and -68.43 kJ/mol, respectively. By increasing the size of encapsu- lated atom the process become less favorable so that in the cases of K and Rb encapsulations the AG values are positive. The results indicate that the LUMO, Fermi level, and specially HOMO of the cluster are shifted to higher energies so that the HOMO-LUMO gap of the cluster is significantly narrowed in all the cases. After encapsulation of the alkali metals the work function of cluster is decreased due to the shift of the Fermi level to higher energies. Therefore, the emitted electron current density from the Zn12O12 cluster will be increased.
基金supported by the National Key Technologies R&D Program(2016YFB0901500)National Natural Science Foundation of China(51725206,51421002,51232005,and 51372131)
文摘Sodium-ion batteries （NIBs） show great prospect on the energy storage applications benefiting from thei low cost and the abundant Na resources despite the expected lower energy density compared wit lithium-ion batteries （LIBs）. To further enhance the competitive advantage, especially in energy densit3 developing the high-capacity carbon anode materials can be one of the effective approaches to realiz this goal. Herein, we report a novel carbon anode made from charcoal with a high capacity of ~400 Ah g i, wherein about 85% （〉330 mAh g^-1） of its total capacity is derived from the long plateau regio below ~0.1 V. which differs fiom those of typical hard carbon materials （~300 mAh g^-l） in NIBs but i similar to the graphite anode in LIBs. When coupled with air-stable Nao.gCuo.22Feo.3oMno.4802 oxid cathode, a high-energy density of ~240 Wh kg^-1 is achieved with good rate capability and cyclin stability. The discovery of this promising carbon anode is expected to further improve the energy densit of NIBs towards large-scale electrical energy storage.
基金supported by the grant from the Research Grants Council of the Hong Kong Special Administrative Region, China (16213414)
文摘In this work, a density functional theory （DFT） based first-principles study is carried out to investigate tile potential of phosphorene-like SiS and SiSe monolayers as anode materials for sodium-ion （Na-ion） bat- teries. Results show that both SiS and SiSe have large adsorption energies towards single Na atom of 0.94 and -0.43 eV, owing to the charge transfers from Na to SiS or SiSe. In addition, it is found that the highest Na concentration for both SiS and SiSe is x = 1 with the chemical formulas of NaSiS and NaSiSe, corresponding to the high theoretical specific capacities for Na storages of 445.6 and 250.4 mAh g 1, respectively. Moreover, Na diffusions are very fast and show strong directional behaviors on SiS and SiSe monolayers, with the energy barriers of only 0.135 and 0.158 eV, lower than those of con- ventional anode materials for Na-ion batteries such as Na2Ti3O7 （0.19 eV） and Na3Sb （0.21 eV）. Finally, although SiS and SiSe show semiconducting behaviors, they transform to metallic states after adsorbing Na atoms, indicating enhanced electrical conductivity during battery cycling. Given these advantages, it is expected that both SiS and SiSe monolayers are promising anode materials for Na-ion batteries, and in principle, other Na-based batteries as well.
