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

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A full-potential linearized augmented plane wave study of the interaction of CO2 with α-Pu (020) surface nanolayers. / Wang, Jianguang; Ray, Asok K.

In: Journal of Computational and Theoretical Nanoscience, Vol. 11, No. 7, 2014, p. 1710-1717.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Wang, J & Ray, AK 2014, 'A full-potential linearized augmented plane wave study of the interaction of CO2 with α-Pu (020) surface nanolayers', Journal of Computational and Theoretical Nanoscience, vol. 11, no. 7, pp. 1710-1717. https://doi.org/10.1166/jctn.2014.3555

APA

Wang, J., & Ray, A. K. (2014). A full-potential linearized augmented plane wave study of the interaction of CO2 with α-Pu (020) surface nanolayers. Journal of Computational and Theoretical Nanoscience, 11(7), 1710-1717. https://doi.org/10.1166/jctn.2014.3555

Vancouver

Author

Wang, Jianguang ; Ray, Asok K. / A full-potential linearized augmented plane wave study of the interaction of CO2 with α-Pu (020) surface nanolayers. In: Journal of Computational and Theoretical Nanoscience. 2014 ; Vol. 11, No. 7. pp. 1710-1717.

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@article{a7870c001cb143619daa8cffedcd115b,
title = "A full-potential linearized augmented plane wave study of the interaction of CO2 with α-Pu (020) surface nanolayers",
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",
author = "Jianguang Wang and Ray, {Asok K.}",
year = "2014",
doi = "10.1166/jctn.2014.3555",
language = "English",
volume = "11",
pages = "1710--1717",
journal = "Journal of Computational and Theoretical Nanoscience",
issn = "1546-1955",
publisher = "American Scientific Publishers",
number = "7",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

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.

PY - 2014

Y1 - 2014

N2 - 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.

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

UR - http://www.scopus.com/inward/record.url?scp=84898458971&partnerID=8YFLogxK

U2 - 10.1166/jctn.2014.3555

DO - 10.1166/jctn.2014.3555

M3 - Article

VL - 11

SP - 1710

EP - 1717

JO - Journal of Computational and Theoretical Nanoscience

JF - Journal of Computational and Theoretical Nanoscience

SN - 1546-1955

IS - 7

ER -