Unraveling Hydrogen Adsorption on Transition Metal-Doped [Mo3S13]2– Clusters: Insights from Density Functional Theory Calculations

We are happy to announce that Dr. Ngo Son Tung and colleagues recently published their work entitled ""Unraveling Hydrogen Adsorption on Transition Metal-Doped [Mo3S13]2– Clusters: Insights from Density Functional Theory Calculations " in the ACS Omega

Abstract:

Molecular and dissociative hydrogen adsorption of transition metal (TM)-doped [Mo₃S₁₃]^2– atomic clusters were investigated using density functional theory calculations. The introduced TM dopants form stable bonds with S atoms, preserving the geometric structure. The S-TM-S bridging bond emerges as the most stable configuration. The preferred adsorption sites were found to be influenced by various factors, such as the relative electronegativity, coordination number, and charge of the TM atom. Notably, the presence of these TM atoms remarkably improved the hydrogen adsorption activity. The dissociation of a single hydrogen molecule on TM[Mo₃S₁₃]^2– clusters (TM = Sc, Cr, Mn, Fe, Co, and Ni) is thermodynamically and kinetically favorable compared to their bare counterparts. The extent of favorability monotonically depends on the TM impurity, with a maximum activation barrier energy ranging from 0.62 to 1.58 eV, lower than that of the bare cluster (1.69 eV). Findings provide insights for experimental research on hydrogen adsorption using TM-doped molybdenum sulfide nanoclusters, with potential applications in the field of hydrogen energy.