Density functional study on the interaction of Graphene-supported Nickel cluster with CO2 molecule

We try to use small size Ni cluster supported on graphitic material as an alternative for CO 2 hydrogenation catalyst. As an initial step, we study the ability of the supported Ni 4 cluster to interact with CO 2 molecule by means of density functional theory-based calculations. We find that strong C...

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Bibliographic Details
Published in:Journal of physics. Conference series 2021-06, Vol.1949 (1)
Main Authors: Pradana, M R, Maulana, A L, Prasetyo, Y, Saputro, A G, Agusta, M K, Ginting, L Y, Dipojono, H K
Format: Article
Language:English
Subjects:
Adsorption
Carbon dioxide
Chemisorption
Clusters
Density functional theory
Graphene
Nickel
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Summary:We try to use small size Ni cluster supported on graphitic material as an alternative for CO 2 hydrogenation catalyst. As an initial step, we study the ability of the supported Ni 4 cluster to interact with CO 2 molecule by means of density functional theory-based calculations. We find that strong CO2 adsorption can only be formed on top of the Ni 4 cluster site. Due to the strong Ni 4-CO 2 interaction, the CO 2 molecule is always adsorbed with a bidentate adsorption configuration on the Ni 4 cluster. The graphene surface and Ni 4-graphene interface cannot accommodate CO 2 chemisorption due to the weak graphene-CO 2 interaction.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1949/1/012012