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- W3174067207 abstract "We perform density functional theory (DFT) study of CO 2 adsorption on graphene supported Ni catalyst. We implement ordinary PBE functional as well as van der Waals density functional (vdW-DF) to accommodate weakly interaction between CO 2 and graphene. Based on vdW-DF calculations, we obtained that CO 2 is physisorbed on pristine graphene, in contradiction with PBE results. The adsorption energy further increases when we introduce single Ni adatom and small Ni cluster on graphene. The adsorbed CO 2 bond angle and bond length on graphene with single Ni adatom and cluster are deformed from its gas phase condition, indicating that CO 2 is chemically adsorbed on the decorated graphene area. Our results provide useful insight into appropriate design of graphene supported metal catalysts." @default.
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- W3174067207 date "2021-06-01" @default.
- W3174067207 modified "2023-09-25" @default.
- W3174067207 title "CO2 adsorption on graphene supported Ni catalysts" @default.
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- W3174067207 doi "https://doi.org/10.1088/1742-6596/1949/1/012003" @default.
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