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.

The chronic overuse of antibiotics has accelerated the emergence of antibiotic-resistant bacteria, creating a global public health crisis as conventional therapies fail against multidrug-resistant pathogens spreading through water and food chains. Cadmium sulfide (CdS) has been established as an important visible-light-driven photocatalyst for antibacterial applications. This brief review systematically examines the structure–property relationships governing CdS-based antibacterial materials, including crystallographic polymorphs (cubic sphalerite and hexagonal wurtzite), morphological diversity from quantum dots to hierarchical architectures, and synthesis methodologies that critically influence particle size, crystallinity, and surface chemistry. The mechanisms of antibacterial action are elucidated, encompassing photocatalytic reactive oxygen species (ROS) generation, controlled Cd²⁺ ion release, and membrane disruption. A detailed tabulated analysis is presented across three material classes: pristine CdS, binary composites, and ternary Z-scheme heterostructures. Density functional theory (DFT) calculations and molecular docking simulations provide atomic-level insights into charge transfer dynamics and enzyme inhibition mechanisms. Finally, critical challenges, photocorrosion, toxicity, biocompatibility concerns, and scalability limitations are addressed. This review bridges fundamental materials science with antimicrobial applications to guide rational design of next-generation CdS-based antibacterial materials.

This study presents a molecular-level investigation of the interaction between cadmium sulfide (CdS) and graphene oxide (GO) for photocatalytic water-splitting applications. Density functional theory (DFT) calcula tions were carried out using the LC-ωPBE functional and LANL2DZ basis set in the implicit water model (IEFPCM) to optimize the geometry and study the interface properties. The optimized CdS structure exhibits a stable tetrahedral Cd-S configuration, whereas the CdS-GO composite exhibits strong interfacial bonding through Cd-O and S-O interactions supported by charge redistribution across the interface. Reduction density gradient (RDG) and non-covalent interaction (NCI) analyses reveal the presence of significant weak interac tions, including van der Waals forces, hydrogen bonding, and Cd-O coordination, which stabilize the compo site. The visualization of the blue regions in the NCI and RDG plots indicates attractive non-covalent forces that strengthen electronic coupling and charge transfer between CdS and GO. These results confirm that GO acts as an efficient electron acceptor, suppresses the recombination of photogenerated carriers, and enhances photocatalytic efficiency. The combined structural and electronic insights from this work highlight the crucial role of non-covalent interactions in regulating photocatalytic performance. The results of the study provide valuable theoretical guidance for the design of stable and efficient CdS-GO-based nanostructures for sustain able hydrogen energy production via solar-powered water splitting.

Quantum dots, such as cadmium sulfide (CdS), are semiconductor nanocrystals that possess unique optical properties, including wide­range excitation, size­tunable narrow emission spectra and high pho­tostability. The size and composition of quantum dots can be varied to obtain the desired emission prop­erties and make them suitable for various optical and biomedical applications. In this article, the effect of self­aggregation on the electronic absorption spectra and on the dipole moment in CdS nanoparticles is considered using computer modeling methods based on the density functional tight­binding (DFTB). The object of the study is four CdS structures and two models of an aggregated dimer for each cluster. The construction of dimers of cadmium sulfide clusters showed that a higher level of passivation can be achieved in comparison with the initial monomers. In this case, the construction of dimers should occur along the direction of the dipole moment of the monomer in order to minimize it. Therefore, it can be assumed that the dipole moment plays a key role in the formation of trap states in nanosized clusters of cadmium sulfide, and the problem of passivation is reduced to minimizing the dipole moment.