Iron-arsenide monolayers as an anode material for lithium-ion batteries: a first-principles study

Abstract

This theoretical investigation delves into the structural, electronic, and electrochemical properties of two hexagonal iron-arsenide monolayers, 1T-FeAs and 1H-FeAs, focusing on their potential as anode materials for Lithium-ion batteries. Previous...

Unveiling the potential of a BCN-biphenylene monolayer as a high-performance anode material for alkali metal ion batteries: a first-principles study

“…Additionally, the entropy term ( T Δ S ) in eqn (8) is roughly 25 meV at ambient temperature, which is very small compared to the average adsorption energy (1–2 eV) of alkali metals. 85,86 Therefore, the change in Gibbs free energy is approximately equal to the change in internal energy (Δ E ), representing adsorption energy. Hence, the average OCV of M x BCN in the range of x 1 < x < x 2 was calculated from the average adsorption energy, 87,88 where E M x 2 BCN and E M x 1 BCN are the energies of M-adsorbed bpn-BCN at two adjacent concentrations x 2 and x 1 , respectively, and E M is the energy of the metal atom M. The symbol ‘ n ’ (where n = 1 for alkali atoms) denotes the number of electrons that are completely ionized from alkali metals.…”