Hydrogen peroxide plays a key role in many environmental and industrial chemical processes. We performed classical Molecular Dynamics and Continuous Fractional Component Monte Carlo simulations to calculate thermodynamic properties of H₂O₂ in aqueous solutions. The quality of the available force fields for H₂O₂ developed by Orabi and English (2018) [67], and by Cordeiro (2014) [69] was systematically evaluated. To assess which water force field is suitable for predicting properties of H₂O₂ in aqueous solutions, four widely used water force fields were used, namely the TIP3P, TIP4P/2005, TIP5P-E, and a modified TIP3P force field. While the computed densities of pure H₂O₂ in the temperature range of 253 - 353 K using the force field by Orabi & English are in excellent agreement with experimental results, the densities using the force field by Cordeiro are underestimated by 3%. The TIP4P/2005 force field in combination with the H₂O₂ force field developed by Orabi & English can predict the densities of H₂O₂ aqueous solution for the whole range of H₂O₂ mole fractions in very good agreement with experimental results. The TIP4P/2005 force field in combination with either of the H₂O₂ force fields can predict the viscosities of H₂O₂ aqueous solutions for the whole range of H₂O₂ mole fractions in reasonably good agreement with experimental results. The computed diffusion coefficients for H₂O₂ and water molecules using the TIP4P/2005 force field with either of the H₂O₂ force fields are almost constant for the whole range of H₂O₂ mole fractions. Hydrogen bond analysis showed a steady increase in the number of hydrogen bonds with the solute concentrations in H₂O₂ aqueous solutions for all combinations except for the Cordeiro-TIP5P-E and Orabi-TIP5P-E systems, which showed a minimum at intermediate concentrations. The Cordeiro force field for H₂O₂ in combination with either of the water force fields can predict the Henry coefficients of H₂O₂ in water in better agreement with experimental values than the force field by Orabi & English.

Lithium (Li) dopants have garnered attention as a means to enhance hydrogen (H₂) binding energies and capacities in 2D boron-based materials. However, it is unclear if and how these dopants affect H₂ dissociation and chemisorption. Using density functional theory (DFT) and nudged elastic band (NEB) calculations, reaction pathways for H₂ dissociation on borophene-hydride and striped-borophene are investigated in the presence of Li dopants. Our results indicate that tuning the Li-loading can increase the reversibility and the rate of dehydrogenation for both borophene-hydride and striped borophene. In particular, for Li-doped borophene-hydride, the heat of reaction for H₂ release is reduced by more than 85% compared to the pristine structure (1.97 eV/H₂). Our results signify that Li-doping can considerably change the H₂ chemisorption properties of striped-borophene and borophene-hydride, and can lead to promising materials for H₂ storage.