Integration of 2D MoS2 with Ti3C2 MXene via in-situ growth for efficient electrocatalytic hydrogen evolution reaction: Experimental and theoretical insights

초록

The electrocatalytic hydrogen evolution reaction (HER) has gained significant attention as a promising method for advancing sustainable energy production and environmentally friendly chemical processes. However, the performance of transition metal dichalcogenides, such as molybdenum disulfide (MoS<inf>2</inf>), is often limited by their poor electrical conductivity and the scarcity of active catalytic sites. To overcome these limitations, we have synthesized a MoS<inf>2</inf>/MXene hybrid structure by growing MoS<inf>2</inf> nanosheets in situ on two-dimensional Ti<inf>3</inf>C<inf>2</inf> MXene nanosheets through a straightforward hydrothermal method. The incorporation of MXene into the MoS<inf>2</inf>/MXene hybrid catalyst induces strong synergistic interactions that enhance HER performance by facilitating charge transfer, increasing the density of active surface sites, and strengthening the interfacial contact between the constituent phases. The optimized catalyst exhibits an overpotential of 186 mV at a current density of 10 mA cm−2, a reduced Tafel slope, a larger electrochemical surface area, and enhanced stability in alkaline conditions. Density functional theory calculations reveal that the MoS<inf>2</inf>/MXene interface significantly lowers the Gibbs free energy for hydrogen adsorption. The metallic conductivity and and reduced bandgap of MXene facilitate efficient charge transfer across the interface, thereby enhancing catalytic activity toward the HER. This work presents a scalable and efficient approach for designing noble metal-free HER electrocatalysts and offers new insights into interface engineering for high-performance water-splitting technologies. © 2025 Hydrogen Energy Publications LLC

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