A full-potential linearized augmented plane wave study of the interaction of CO2 with α-Pu (020) surface nanolayers

Jianguang Wang; Asok K. Ray

doi:10.1166/jctn.2014.3555

A full-potential linearized augmented plane wave study of the interaction of CO2 with α-Pu (020) surface nanolayers

Jianguang Wang, Asok K. Ray

Research output: Contribution to journal › Article › Scientific › peer-review

5 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	1710-1717
Number of pages	8
Journal	Journal of Computational and Theoretical Nanoscience
Volume	11
Issue number	7
DOIs	https://doi.org/10.1166/jctn.2014.3555
Publication status	Published - 2014
Publication type	A1 Journal article-refereed

Keywords

Adsorption
Alpha-Plutonium
Carbon Dioxide
Density Functional Theory
Nanolayers

ASJC Scopus subject areas

Condensed Matter Physics
Electrical and Electronic Engineering
General Materials Science
Computational Mathematics
General Chemistry

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10.1166/jctn.2014.3555

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abstract = "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.",

keywords = "Adsorption, Alpha-Plutonium, Carbon Dioxide, Density Functional Theory, Nanolayers",

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T1 - A full-potential linearized augmented plane wave study of the interaction of CO2 with α-Pu (020) surface nanolayers

AU - Wang, Jianguang

AU - Ray, Asok K.

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AB - 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.

KW - Adsorption

KW - Alpha-Plutonium

KW - Carbon Dioxide

KW - Density Functional Theory

KW - Nanolayers

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A full-potential linearized augmented plane wave study of the interaction of CO2 with α-Pu (020) surface nanolayers

Abstract

Keywords

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