Hydrogen is a promising clean energy carrier, but its widespread use is limited by challenges in safe, efficient, and scalable storage. TiFe alloy is an attractive solid-state hydrogen storage material due to its high capacity and operation under mild conditions, yet its practical performance is hindered by surface oxidation, which impairs hydrogen sorption uptake. A sustainable approach uses activated carbon made from agricultural waste to overcome this limitation. By screening activated carbons produced from three biomass precursors, we identify garlic-peel-derived carbon as an optimal additive, exhibiting an ultrahigh surface area (∼3200 m² g⁻¹), oxygen-containing functionalities, a predominantly microporous architecture (83%), and high hydrogen uptake (0.99 wt% H₂ at 298 K and 100 bar). Incorporation of only 1 wt% of this material into TiFe suppresses oxide formation and increases hydrogen uptake from ∼1.4 to 1.5 wt% under identical conditions. Additionally, molecular dynamics simulations reveal that incorporating a porous activated carbon layer (0.65 nm pores) onto TiFe alloys significantly alters hydrogen distribution by introducing additional sorption sites. This approach improves hydrogen storage and promotes sustainability by converting agricultural waste into a valuable material.

Understanding the atomic-level behavior of photocatalysts under hydrated conditions is essential for improving hydrogen production efficiency. In this work, density functional theory calculations and classical all-atom molecular dynamics simulations were performed to investigate the intra- and intermolecular interactions of rod- and cluster-shaped cadmium sulfide in the presence of implicit and explicit water, respectively. The density functional theory optimized geometries, reduced density gradient, noncovalent interaction, critical point, and molecular electrostatic potential maps were examined using the LC-ωPBE functional with the LANL2DZ basis set and the IEFPCM implicit solvation model, while explicit hydration was modeled via classical all-atom molecular dynamics simulations by obtaining molecular snapshots and radial distribution functions. Density functional theory results revealed that rod-shaped cadmium sulfide exhibits stronger directional bonding and higher electronic localization compared to cluster-shaped cadmium sulfide, while classical all-atom molecular dynamics simulations showed that water molecules preferentially interact with surface S atoms of cadmium sulfide sites. This atomistic insight clarifies how morphology and hydration jointly modulate cadmium sulfide electronic structure and reactivity, providing guidance for the rational design of efficient cadmium sulfide-based photocatalysts for solar-driven water splitting.

Bulk nanobubbles (NBs) are remarkably long-lived in liquids, yet the molecular mechanisms underpinning their stability remain unresolved. In this work, 50 ns all-atom molecular dynamics simulations were performed to investigate how gas identity (O₂, N₂, and air with N₂:O₂ = 4:1), initial gas loading, alkalinity (pH 7 and 13), and organic additives (acetic acid/acetate, ethanol/ethoxide, and hexane) influence the stability of 5 nm NBs in water. Stability was evaluated by the percentage of gas atoms retained in the bubble, density profiles, hydrogen-bond statistics, and radial distribution functions. Higher initial gas density markedly enhanced stability, and N₂-NBs consistently outperformed O₂-NBs, consistent with the lower solubility of N₂. Alkaline conditions exerted only a minor stabilizing effect, most pronounced for air-NBs. Organic additives affected stability according to their hydrophobicity: hydrophobic hexane substantially increased gas retention, especially at low gas loading, by promoting gas clustering and re-adsorption at the NB interface, whereas hydrophilic solutes had negligible influence. RDF analyses revealed that this stabilization correlates with weakened gas–water hydrogen bonding and enhanced gas–gas and gas–hexane interactions. These results elucidate the molecular determinants of NB persistence and offer design guidelines for tuning bubble longevity in environmental and industrial systems.

The search for efficient photocatalysts for sustainable hydrogen production has driven growing interest in barium titanate (BaTiO₃)-based materials, particularly through polymorph control, surface engineering, and nonmetal and transition-metal doping. In this work, we provide an atomic-scale understanding of structural modifications in nitrogen-, fluorine-, and rhodium-doped BaTiO₃ using Density Functional Theory (DFT), as well as pristine and fluorine-substituted BaTiO₃ using reactive force-field molecular dynamics (ReaxFF-MD) simulations. DFT results for pristine and doped tetragonal BaTiO₃, as well as pristine hexagonal BaTiO₃, reveal that nitrogen and rhodium substitutions enhance the covalent character of Ti-N and Rh-O bonds and promote the redistribution of electron density, as evidenced by noncovalent interaction (NCI) and critical point (QTAIM) analyses, whereas fluorine substitution leads to more ionic Ti-F bonding. ReaxFF-MD simulations of pristine and fluorine-substituted BaTiO₃ in contact with water molecules demonstrate that fluorine substitution suppresses interfacial O-H bond formation and promotes ordered molecular hydration layers near titanium sites, as reflected in bond statistics and radial distribution functions. This study provides molecular insights into the role of N, F, and Rh doping in BaTiO₃ using DFT, and the role of fluorine doping in BaTiO₃ at the water–solid interface using ReaxFF-MD simulations, demonstrating that this integrated computational approach provides a solid basis for the rational design of next-generation materials for energy-related applications. Direct calculations of photocatalytic activity, charge transfer rates, and ferroelectric polarization effects were not performed in this work and remain important directions for future study.