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- W4387035178 abstract "The adsorption of CO on transition metal clusters TM7 (TM = Fe, Co, Ni, Cu, Ag, and Au) and their corresponding divacancy graphene-supported clusters has been investigated using plane-wave density functional theory with van der Waals D3 correction. The results reveal that all divacancy graphene-supported TM7 clusters show a stronger adsorption capacity for CO compared to the pure TM7 clusters. Orbital-resolved bonding interactions indicate, while the d-p orbital coupling between the substrate and CO dominates the magnitude of the absolute adsorption energy, the enhanced s-p orbital coupling between the substrate and CO determines the increase in the adsorption energy of CO on the divacancy graphene-supported TM7 clusters. On the other hand, the enhanced CO chemisorption energies on the divacancy graphene-supported TM7 clusters are caused by the induced electrostatic interaction between the positively charged TM7 on divacancy graphene and CO." @default.
- W4387035178 created "2023-09-27" @default.
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- W4387035178 date "2024-01-01" @default.
- W4387035178 modified "2023-10-02" @default.
- W4387035178 title "First principle study of enhanced CO adsorption on divacancy graphene-supported TM7 (TM = Fe, Co, Ni, Cu, Ag, and Au) clusters" @default.
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- W4387035178 doi "https://doi.org/10.1016/j.chemphys.2023.112089" @default.
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