Oral: First-principles study on CdS/MoS₂heterostructures for water-splitting reactions

By 2030, global hydrogen demand is expected to reach 145 million metric tons, largely reliant on non-renewable sources, highlighting the urgent need for sustainable alternatives. While electrolysis stands as a well-established method for renewable hydrogen production, advancements in photocatalysis are paving the way for its future competitiveness. Photocatalysis offers a promising approach to green hydrogen by using sunlight for water-splitting, potentially reducing costs compared to electrolysis systems that require extensive infrastructure. MoS₂/CdS heterostructures have shown excellent photocatalytic activity in past studies, though the precise mechanisms remain unclear. In this work, we perform density functional theory calculations using Quantum ESPRESSO to explore how surface facets, defects, and hydration influence the band alignment and charge transfer in these heterostructures, as efficient charge separation is critical for water-splitting. Our findings provide theoretical insights into the interfacial electronic interactions in MoS₂/CdS systems, which may guide future experimental work to fine-tune their photocatalytic activity.