2D MoSi2N4 as electrode material of Li-air battery — A DFT study

Alkali to alkaline earth metals: a DFT study of monolayer TiSi2N4 for metal ion batteries

“…According to the study and discussion above, the following steps can be taken to get the highest storage capacity as:where n max , z , F , and MTi 4 Si 8 N 16 are the number of M ad-atoms in the TiSi 2 N 4 supercell, the fully ionized M atom valence, the Faraday constant (26 801 mA h mol −1 ), and the molar mass of Ti 4 Si 8 N 16 (911.72 g mol −1 ), respectively. The predicted C max values of the Ti 4 Si 8 N 16 monolayer for adsorbed Li, Na, K and Mg ion batteries are 1004.4, 854.7, 531.5 and 429.3 mA h g −1 , respectively, which is on par with or higher than that of other reported anode materials, for example, VSi 2 N 4 (492 mA h g −1 ), 32 MoSi 2 N 4 (129 mA h g −1 ), 53 blue phosphorene (865 mA h g −1 ), 25 GaN (625 mA h g −1 ), 54 Y 4 C 3 (752 mA h g −1 ), 52,55 and SiSe 2 (864 mA h g −1 ). 18 This identifies TiSi 2 N 4 as a promising anode material for the possible development of batteries with increased storage capacity, contributing to longer-lasting and faster charging and discharging rates.…”

Electronic structure and optical spectra of MSi2N4 (M = Mo, Ta, V) materials with single-atom decoration: a first-principles study

“…The TMN materials exhibit superior electrical performance and a unique combination of metal and ceramic properties, making them highly advantageous for applications in energy storage, catalysis, superconducting, optoelectronics, etc. 8–13…”