A full-potential linearized augmented plane wave study of the interaction of CO2 with α-Pu (020) surface nanolayers
Research output: Contribution to journal › Article › Scientific › peer-review
|Number of pages||8|
|Journal||Journal of Computational and Theoretical Nanoscience|
|Publication status||Published - 2014|
|Publication type||A1 Journal article-refereed|
Adsorption of CO2 on α-Pu (020) surface nanolayers is investigated using GGA-DFT and the suite of software DMOL3 and WIEN2k. Completely dissociated configurations (C+O+O) exhibit the strongest binding with the surface (7.94 eV), followed by partially dissociated (CO+O) and molecular CO2 configurations (5.18 and 1.90 eV, respectively). For initial vertically upright orientations, final configuration of the CO 2 molecule does not change after optimization. For initial flat lying orientations, the final states correspond to bent geometry with a bond angle of ∼130°. For CO+O coadsorptions, the stable configurations correspond to CO dipole moment orientations of 105°-167° with respect to the normal surface.