Abstract
The adsorption of NH3 on Pd13 clusters supported by two-dimensional, transition metal dichalcogenide XY2 (X = Mo, W; Y = S, Se, Te) has been studied using first principle, density functional theory with D3 correction. For NH3 adsorption on MoY2 (Y = S, Se, Te)-supported Pd13 clusters, the chemisorption energy is in the order of Pd13/MoS2 > Pd13/MoSe2 > Pd13/MoTe2, and the chemisorption energy is in the order of Pd13/WS2 > Pd13/WSe2 > Pd13/WTe2 on WY2 (Y = S, Se, Te)-supported Pd13 clusters. The order of adsorption strength correlates well with charge transfer and the integrated crystal orbital Hamiltonian population. Compared to pristine Pd (111) surfaces, the adsorption energies on the XY2-supported Pd13 cluster are significantly increased by 63–92%; compared to the experimental value on Pd foil, the adsorption energies on the XY2-supported Pd13 cluster are also significantly increased by 55–81%. Our results contribute to the understanding of the mechanism of NH3 adsorption enhancement on transition metal dichalcogenide-supported Pd clusters and to the design of high-performance Pd catalytic clusters for NH3 adsorption.
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