By means of density functional theory computations, we explored the electrochemical performance of an FeSe monolayer as an anode material for lithium and non-lithium ion batteries (LIBs and NLIBs). The electronic structure, adsorption, diffusion, and storage behavior of different metal atoms (M) in FeSe were systematically investigated. Our computations revealed that M adsorbed FeSe (M = Li, Na and K) systems show metallic characteristics that give rise to good electrical conductivity and mobility with low activation energies for diffusion (0.16, 0.13 and 0.11 eV for Li, Na, and K, respectively) of electrons and metal atoms in the materials, indicative of a fast charge/discharge rate. In addition, the theoretical capacities of the FeSe monolayer for Li, Na and K can reach up to 658, 473, and 315 mA h g⁻¹, respectively, higher than that of commercial graphite (372 mA h g⁻¹ for Li, 284 mA h g⁻¹ for Na, and 273 mA h g⁻¹ for K), and the average open-circuit voltage is moderate (0.38–0.88 V for Li, Na and K). All these characteristics suggest that the FeSe monolayer is a potential anode material for alkali-metal rechargeable batteries.

By means of DFT computations we have proposed that Cu-doped MoS₂ monolayer is a promising single-atom-catalyst with high efficiency for the ORR.

By means of density functional theory (DFT) computations, we systemically investigated CO/O ₂ adsorption and CO oxidation pathways on a bi-atom catalyst, namely, a copper dimer anchored on a C ₂ N monolayer (Cu ₂ @C ₂ N), and we compared it with its monometallic counterpart Cu ₁ @C ₂ N.

Allotrope metal structures composed of carbon as anode materials for metal-ion batteries are a current research hotspot. In this work, the recently synthesized graphene allotrope, two-dimensional (2D) biphenylene, consisting of tetragonal, hexagonal and octagonal carbon rings, was explored theoretically. Our first-principles calculations verified that 2D biphenylene has dynamical, mechanical and thermal stability and exhibits metallic features. Its novel structure can provide multiple adsorption sites for Na ions, a fast charge–discharge rate (low Na migration barriers of <0.2 eV) and high theoretical capacity (1075.37 mA h g⁻¹). These superior properties, combined with its carbon abundance and light mass, make the biphenylene monolayer a promising high-performance anode for sodium-ion batteries (SIBs).