Atomistic Insights into the Molecular Interactions of Rod and Cluster Shaped CdS for Photocatalytic Water Splitting
Assilbekova A. Irgibaeva I. Karibayev M. Amankeldiyeva A. Piskunov S. Almas N. Baisalova G. Aldongarov A.
January 2026Multidisciplinary Digital Publishing Institute (MDPI)
Molecules
2026#31Issue 1
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.
cadmium sulfide , density functional theory , molecular dynamics , photocatalytic water splitting , rod and cluster morphology
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Department of Technical Physics, L.N. Gumilyov, Eurasian National University, Astana, 010000, Kazakhstan
Laboratory of Renewable Energy, National Laboratory Astana, Nazarbayev University, Astana, 010000, Kazakhstan
Institute of Solid State Physics, University of Latvia, Riga, 1000, Latvia
Department of Chemistry, L.N. Gumilyov Eurasian National University, Astana, 010000, Kazakhstan
Department of Technical Physics
Laboratory of Renewable Energy
Institute of Solid State Physics
Department of Chemistry
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026