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• W1648879897 abstract "The global minima of the PdnAg(8−n) clusters are determined based on the particle swarm optimization algorithm, merging density functional theory calculations. It is found that the HOMO–LUMO gap of the PdnAg(8−n) clusters can be controlled from 0.06 to 0.91 eV by turning the Pd ratio. The activity of the optimized PdnAg(8−n) clusters towards H2 adsorption and dissociation at low coverage are studied. We propose that the Pd5Ag3 is a proper candidate for H2 dissociation with the lowest Pd usage. We also find that the Pd2Ag6 can serve as a promising candidate for H2 storage, because it has the largest compositional stability and is the most efficient cluster for H2 adsorption and disfavored for H2 dissociation." @default.
• W1648879897 created "2016-06-24" @default.
• W1648879897 creator A5024941957 @default.
• W1648879897 creator A5036331877 @default.
• W1648879897 date "2015-11-01" @default.
• W1648879897 modified "2023-10-14" @default.
• W1648879897 title "Tuning the catalytic activity of Ag–Pd alloy cluster for hydrogen dissociation by controlling the Pd ratio" @default.
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• W1648879897 doi "https://doi.org/10.1016/j.comptc.2015.08.011" @default.
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