DFT study of adsorption of $CO_{2}$on palladium cluster doped by transition metal

Content Provider	Scilit
Author	Suprijadi Saputro, A. G. Agusta, M. K. Wungu, T. D. K. Rusydi, F. Dipojono, H. K.
Copyright Year	2016
Description	Journal: Journal of Physics: Conference Series We report on a theoretical study of $CO_{2}$ adsorption on $Pd_{6}$-M (M: Ni, Cu, Pt, Rh) cluster using first-principles density functional theory (DFT) calculations. We find that $CO_{2}$ molecule is adsorbed with a bidendate configuration on $Pd_{7}$ and on most of $Pd_{6}$M clusters. The bidendate adsorption configuration is formed due to the filling of the unoccupied n* orbital of $CO_{2}$ molecule 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 $CO_{2}$ molecule on $Pd_{7}$ cluster. We also predict that the usage of $Pd_{6}$M clusters as $CO_{2}$ hydrogenation catalysts might facilitate the formations of HCOO/COOH.
Related Links	https://iopscience.iop.org/article/10.1088/1742-6596/739/1/012083/pdf http://iopscience.iop.org/article/10.1088/1742-6596/739/1/012083/pdf
ISSN	17426588
e-ISSN	17426596
DOI	10.1088/1742-6596/739/1/012083
Journal	Journal of Physics: Conference Series
Issue Number	1
Volume Number	739
Language	English
Publisher	IOP Publishing
Publisher Date	2016-08-01
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics: Conference Series Transition Metal Adsorption Configuration
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy