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Register a new userThe potential applications of phosphorene as anode materials in Li-ion batteries
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The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional phosphorene as electrode materials. Our results show that Li atoms can bind strongly with phosphorene monolayer and double layer with significant electron transfer. Besides, the structure of phosphorene is not much influenced by lithiation and the volume change is only 0.2%. A semiconducting to metallic transition is observed after lithiation. The diffusion barrier is calculated to 0.76 and 0.72 eV on monolayer and double layer phosphorene. The theoretical specific capacity of phosphorene monolayer is 432.79 mAh/g, which is larger than other commercial anodes materials. Our findings show that the high capacity, low open circuit voltage, small volume change and electrical conductivity of phosphorene make it a good candidate as electrode material.
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The diversified essential properties of the stage-n graphite alkali-intercalation compounds are thoroughly explored by the first-principles calculations. According to their main features, the lithium and non-lithium materials might be quite different from each other in stacking configurations, the intercalated alkali-atom concentrations, the free conduction electron densities, and the atom-dominated & (carbon, alkali)-co-dominated energy bands. The close relations between the alkali-doped metallic behaviors and the geometric symmetries will be clarified through the interlayer atomic interactions, in which the significant alkali-carbon chemical bondings are fully examined from the atom- and orbital-decomposed van Hove singularities. The blue shift of the Fermi level, the n-type doping, is clearly identified from the low-energy features of the density of states. This study is able to provide the partial information about anode of Li+-based battery. There are certain important differences between AC$_6$/AC$_8$ and Li$_8$Si$_4$O$_{12}$.
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the microstructure of metal deposits and their properties. This is vital to achieve dendrite-free Li metal anodes with high electrochemical reversibility for practical high-energy rechargeable Li batteries. Here, cryogenic-transmission electron microscopy was used to capture the dynamic growth and atomic structure of Li metal deposits at the early nucleation stage, in which a phase transition from amorphous, disordered states to a crystalline, ordered one was revealed as a function of current density and deposition time. The real-time atomic interaction over wide spatial and temporal scales was depicted by the reactive-molecular dynamics simulations. The results show that the condensation accompanied with the amorphous-to-crystalline phase transition requires sufficient exergy, mobility and time to carry out, contrary to what the classical nucleation theory predicts. These variabilities give rise to different kinetic pathways and temporal evolutions, resulting in various degrees of order and disorder nanostructure in nano-sized domains that dominate in the morphological evolution and reversibility of Li metal electrode. Compared to crystalline Li, amorphous/glassy Li outperforms in cycle life in high-energy rechargeable batteries and is the desired structure to achieve high kinetic stability for long cycle life.
Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new candidate for the anode material of magnesium-ion batteries, using density functional theory calculations. The main focus is on the magnesium adsorption on graphyne surface. The structural properties such as adsorption height and energy, the most stable adsorption sites, the Band structure and DOS of the pristine graphyne the diverse Mg-decorated graphyne structures, and energy barrier against Mg diffusion are also calculated. As a consequence of the band structure and DOS of graphyne structures, it is found that the pristine graphyne and the Mg-decorated graphyne structures show a semiconducting nature and metallic behavior, respectively. Moreover, the migration behavior of Mg on graphyne for the main diffusion paths is determined by the Nudged Elastic Band (NEB) method.
Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form Na$_3$Bi which is a prototypical Dirac semimetal with a nontrivial electronic structure. Density-functional-theory based first-principles calculations are playing a key role in understanding the fascinating electronic structure of Na$_3$Bi and other topological materials. In particular, the strongly-constrained-and-appropriately-normed (SCAN) meta-generalized-gradient-approximation (meta-GGA) has shown significant improvement over the widely used generalized-gradient-approximation (GGA) scheme in capturing energetic, structural, and electronic properties of many classes of materials. Here, we discuss the electronic structure of Na$_3$Bi within the SCAN framework and show that the resulting Fermi velocities and {it s}-band shift around the $Gamma$ point are in better agreement with experiments than the corresponding GGA predictions. SCAN yields a purely spin-orbit-coupling (SOC) driven Dirac semimetal state in Na$_3$Bi in contrast with the earlier GGA results. Our analysis reveals the presence of a topological phase transition from the Dirac semimetal to a trivial band insulator phase in Na$_{3}$Bi$_{x}$Sb$_{1-x}$ alloys as the strength of the SOC varies with Sb content, and gives insight into the role of the SOC in modulating conduction properties of Na$_3$Bi.
Despite recent significant developments of Si composites, use of silicon with significance in the anodes for Li-ion batteries is still limited. In fact, nominal energy density is to be saturated around ~750 Wh/L regardless of cell-types under the current material strategies. Use of Si-rich anode can push the limit; however, the prolonged irreversible Li consumption becomes more prominent. We previously showed that repeating c-Li3.75(+{delta})Si formation/decomposition, typically recognized to degrade the anodes, can improve the irreversibility and accumulatively minimize the gross consumption. Utilizing the insights combined with prelithiation techniques, here we provide prototypic cell designs that can nonlinearly deplete the consumption.
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