DFT study of adsorption of CO2 on palladium cluster doped by transition metal

6th Asian Physics Symposium

Saputro, A.G.^1,2 ; Agusta, M.K.^1,2 ; Wungu, T.D.K.^2,3 ; Suprijadi^2,4 ; Rusydi, F.^5 ; Dipojono, H.K.^1,2

Engineering Physics Research Group, Faculty of Industrial Technology, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung

40132, Indonesia^1

Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung

40132, Indonesia^2

Nuclear and Biophysics Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung

40132, Indonesia^3

Theoretical High Energy Physics and Instrumentation Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung

40132, Indonesia^4

Theoretical Physics Research Group, Department of Physics, Faculty of Science and Technology, Airlangga University, Surabaya

60115, Indonesia^5

关键词: Adsorption energies;    Adsorption of CO2;    Adsorption site;    CO2 hydrogenation;    First principles density functional theory (DFT) calculations;    Palladium clusters;    Theoretical study;    Transition metal doping;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/739/1/012083/pdf
DOI  :  10.1088/1742-6596/739/1/012083

来源: IOP

【 摘 要 】

We report on a theoretical study of CO2adsorption on Pd6-M (M: Ni, Cu, Pt, Rh) cluster using first-principles density functional theory (DFT) calculations. We find that CO2molecule is adsorbed with a bidendate configuration on Pd7and on most of Pd6M clusters. The bidendate adsorption configuration is formed due to the filling of the unoccupied n∗ orbital of CO2molecule upon its interaction with d-orbitals of the cluster. We find that transition metal doping could modify the adsorption energy, adsorption site and adsorption configuration of CO2molecule on Pd7cluster. We also predict that the usage of Pd6M clusters as CO2hydrogenation catalysts might facilitate the formations of HCOO/COOH.