Abstract
Layered structure (MoS2) has the potential use as an anode in metal-ions (M-ions) batteries. Here, first-principles calculations are used to systematically investigate the diffusion mechanisms and structural changes of MoS2 as anode in lithium (Li)-, sodium (Na)-, magnesium (Mg)- and Zinc (Zn)-ions batteries. Li and Na ions are shown to be stored in the MoS2 anode material due to the strong adsorption energies (~−2.25 eV), in contrast to a relatively weak adsorption of Mg and Zn ions for the pristine MoS2. To rationalize the results, we evaluate the charge transfer from the M-ions to the MoS2 anode, and find a significant hybridization between the adsorbed atoms and S atoms in the MoS2 anode. Furthermore, the migration energy barriers of M ions are explored using first-principles with the climbing image nudged elastic band (CINEB) method, and the migration energy barrier is in the order of Zn > Mg > Li > Na ions. Our results combined with the electrochemical performance experiments show that Li- and Na-ions batteries have good cycle and rate performance due to low ions migration energy barrier and high storage capability. However, the MoS2 anode shows poor electrochemical performance in Zn- and Mg-ions batteries, especially Zn-ion batteries. Further analysis reveals that the MoS2 structure undergoes the phase transformation from 2H to 1T during the intercalation of Li and Na ions, leading to strong interaction between M ions and the anode, and thus higher electrochemical performance, which, however, is difficult to occur in Mg- and Zn-ions batteries. This work focuses on the theoretical aspects of M-ions intercalation, and our findings may stimulate the experimental work for the intercalation of multi-ions to maximize the capacity of anode in M-ions batteries.
Highlights
The rapid development of eco-friendly batteries will bring huge benefits to electrical vehicles and capacity devices (Manoj et al, 2018), and the rechargeable batteries with high energy density and long cycle life have attracted considerable attention in terms of improving the energy storage efficiency
The large adsorption energy of ions in anode plays a fundamental role in providing a high ion storage energy in M-ions batteries, and the determination of suitable adsorption sites is a premise for the first-principles prediction of adsorption energies based on density functional theory (DFT)
The intercalation mechanism of metal ions (Li, Na, Mg, and Zn) and the intrinsic properties of MoS2 as an anode material in M-ions batteries were investigated by experiments and first-principles calculations, and the ground state properties, geometrical and electronic structures, as well as the intercalation mechanism of M-ions in MoS2 were explored by DFT
Summary
The rapid development of eco-friendly batteries will bring huge benefits to electrical vehicles and capacity devices (Manoj et al, 2018), and the rechargeable batteries with high energy density and long cycle life have attracted considerable attention in terms of improving the energy storage efficiency. Lithium (Li)-ions batteries represent a highly attractive and challenging alternative to rechargeable batteries. M (Li, Na, Mg, and Zn)-ions batteries have been demonstrated as very promising rechargeable batteries (Forsyth et al, 2019), and in order to enhance their capacity, many research efforts have been devoted to designing electrodes and solid electrolytes, including the nanostructured Si, transition metal oxides, and layered structure (Hu et al, 2019, 2020a). It should be noted that finding an anode with fast ion and electron conduction is the biggest challenge in improving the performance of M-ions batteries
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