Ab Initio Prediction and Characterization of Mo₂C Monolayer as Anodes for Lithium-Ion and Sodium-Ion Batteries

Abstract

Identifying suitable electrodes materials with desirable electrochemical properties is urgently needed for the next generation of renewable energy technologies. Here we report an ideal candidate material, Mo2C monolayer, with not only required large capacity but also high stability and mobility by means of first-principles calculations. After ensuring its dynamical and thermal stabilities, various low energy Li and Na adsorption sites are identified, and the electric conductivity of the host material is also maintained. The calculated minor diffusion barriers imply a high mobility and cycling ability of Mo2C. In addition, the Li-adsorbed Mo2C monolayer possesses a high theoretical capacity of 526 mAh·g(-1) and a low average electrode potential of 0.14 eV. Besides, we find that the relatively low capability of Na-adsorbed Mo2C (132 mAh·g(-1)) arises from the proposed competition mechanism. These results highlight the promise of Mo2C monolayer as an appealing anode material for both lithium-ion and sodium-ion batteries.

Metallic VO2 monolayer as an anode material for Li, Na, K, Mg or Ca ion storage: a first-principle study

“…To designate VO 2 monolayer as anode material for metal ion battery, we calculated the specic capacities using the following equation 54,58,60 C ¼ nN A e 3:6m MxVO 2 and Li and Na on Mo 2 N are 432 and 864 mA h g À1 . 14 The maximum Mg content is 1 resulting the theoretical capacity of 815 mA h g À1 , which is also higher than conventional electrode capacity.…”

Emerging nanostructured electrode materials for water electrolysis and rechargeable beyond Li-ion batteries

“…However, graphene containing hybrids of TMDCs, TMOs, and MXenes are thoroughly discussed here. Computational studies predict that beyond graphene 2D materials can demonstrate advanced electrode characteristics [93][94][95][96][97][98][99][100][101][102][103], but in this review, we focus on experimental research and strategies that proved to be successful to improve performance of 2D materials in BLI batteries.…”

“…Most research aimed at understanding performance of MXene phases in BLI batteries is carried out by computational scientists [96][97][98][99][100][101][102], and experimental characterization, focused on Na-ion batteries, has emerged only in recent years. Ti 3 C 2 and Ti 2 C are two of the most studied MXene phases because of their well-established synthesis process and high electrochemical performance.…”

Transition Metal Carbide Complex Architectures for Energy‐Related Applications

“…Benefiting from the novel exceptional properties and abundant species described above, TMCs have attracted considerable attention, and also have been widely investigated for various potential applications, especially as promising electrode materials for energy storage and conversion systems such as MIBs, SCs, RMABs, fuel cells, and water splitting. For instance, experimental results and theoretical calculations have revealed that TMCs can afford higher specific capacity/capacitance and longer lifetime than the carbon/graphite‐based materials for MIBs and SCs . As for those RMABs, fuel cells, and water splitting devices, which involve the electrocatalytic reactions (e.g., HER, OER and ORR), TMCs can exhibit desirable electrochemical performances.…”