A Full-Potential Linearized Augmented Plane Wave Study of the Interaction of CO2 with alpha-Pu (020) Surface Nanolayers

作者：Wang Jianguang; Ray Asok K^*

来源：Journal of Computational and Theoretical Nanoscience, 2014, 11(7): 1710-1717.

DOI：10.1166/jctn.2014.3555

• Alpha-Plutonium
• Carbon Dioxide
• Adsorption
• Nanolayers
• Density Functional Theory

Adsorption of CO2 on alpha-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 CO2 molecule does not change after optimization. For initial flat lying orientations, the final states correspond to bent geometry with a bond angle of similar to 130 degrees C. For CO+O coadsorptions, the stable configurations correspond to CO dipole moment orientations of 105 degrees-167 degrees with respect to the normal surface.

• 出版日期2014-7