Density functional study on the interaction of Graphene-supported Nickel cluster with CO2 molecule. Issue 1 (June 2021)

• Record Type: Journal Article
• Authors: Pradana, M R; Maulana, A L; Prasetyo, Y; Saputro, A G; Agusta, M K; Ginting, L Y; Dipojono, H K
• Is Part Of: Journal of physics. Volume 1949:Issue 1(2021)
• Publication Date: 2021-06
• Subjects: Physics -- Congresses; 530.5
• DOI: 10.1088/1742-6596/1949/1/012012
• Languages: English
• ISSNs: 1742-6588

Abstract

Abstract: 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.