Theoretical evaluation of monolayer MA2Z4 (M = Ti, Zr, or Hf; A = Si or Ge; and Z = P or As) family as promising candidates for lithium-sulfur batteries.

Rechargeable lithium-sulfur (Li-S) batteries have been considered as a potential energy storage system due to their high theoretical specific energy. However, their practical commercial application has been hindered by unresolved key issues. One promising approach to overcoming these challenges is the development of anchoring materials with exceptional performance. In this work, we conducted detailed evaluations of twelve types of MA2Z4 (M = Ti, Zr, or Hf; A = Si or Ge; and Z = P or As) monolayers as potential Li-S battery electrodes through first-principles calculations. Our results indicate that these monolayers can effectively immobilize Li2Sn species, preventing them from dissolving into the electrolyte and preserving intact Li2Sn conformations. The high electrical conductivity of these monolayers can be perfectly retained after S8/L2Sn clusters adsorption. Furthermore, the MA2P4 monolayers demonstrate superior catalytic performance for the sulfur reduction reaction (SRR) compared to the MA2As4 counterparts, whereas the MA2As4 monolayers exhibit lower decomposition energy barriers. Our current work indicates that these MA2Z4 monolayers hold significant promise as electrode materials for Li-S batteries.

Iodine capture of a two-dimensional layered uranyl-organic framework: a combined DFT and AIMD study.

To develop nuclear energy sustainably, it is important to effectively capture radioiodine in nuclear waste. In this study, we used density functional theory (DFT) and ab initio molecular dynamics (AIMD) calculations to investigate how well the uranyl-organic framework (UOF) could capture radioiodine. We found that the uranyl center and C-N ring sites in both cluster and periodic UOF models are very attractive to the I2 molecule. The adsorption energies of the I2 molecule in the periodic UOF models are as high as -1.10 eV, which is much higher than in the cluster model. The interaction characteristics between the I2 molecule and the UOF were revealed by electronic density topological analyses. Our AIMD simulations at 300 and 600 K have confirmed that the UOF has high adsorption kinetics for I2 molecules and can effectively capture them. The UOF has a high adsorption capacity and good adsorption stability for the I2 molecule, making it a promising option for the environmentally friendly removal of radioiodine.

Transition metal single-atoms supported on hexagonal ZnIn2S4 monolayers for the hydrogen evolution reaction.

Herein, we report a series of 5d transition metal (TM) single atoms supported on ZIS as promising catalysts for the hydrogen evolution reaction using first-principles calculations. The binding behaviors of TMs with the ZIS surface in single-atom catalyst formation are analysed using the adsorption energy (Eads), partial density of states (PDOS), charge density difference (CDD), and crystal orbital Hamilton population (COHP). The TM@ZIS (TM = Ta, W, Re, Os, Ir, and Pt) shows excellent hydrogen evolution performance with the Gibbs free energy (ΔGH*) values from -0.120 to 0.128 eV. The Tafel and Heyrovsky reaction mechanisms to drive H2 formation are also identified.