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Journal of Renewable and Sustainable Energy / Volume 4 / Issue 1 / REGULAR ARTICLES

J. Renewable Sustainable Energy 4, 013109 (2012); http://dx.doi.org/10.1063/1.3683519 (17 pages)

A first-principles density functional theory study of the electronic structural and thermodynamic properties of M2ZrO3 and M2CO3 (M = Na, K) and their capabilities for CO2 capture

Yuhua Duan

National Energy Technology Laboratory, United States Department of Energy, Pittsburgh, Pennsylvania 15236, USA

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(Received 28 June 2011; accepted 2 January 2012; published online 8 February 2012)

Alkali metal zirconates could be used as solid sorbents for CO2 capture. The structural, electronic, and phonon properties of Na2ZrO3, K2ZrO3, Na2CO3, and K2CO3 are investigated by combining the density functional theory with lattice phonon dynamics. The thermodynamics of CO2 absorption/desorption reactions of these two zirconates are analyzed. The calculated results show that their optimized structures are in a good agreement with experimental measurements. The calculated band gaps are 4.339 eV (indirect), 3.641 eV (direct), 3.935 eV (indirect), and 3.697 eV (direct) for Na2ZrO3, K2ZrO3, Na2CO3, and K2CO3, respectively. The calculated phonon dispersions and phonon density of states for M2ZrO3 and M2CO3 (M = K, Na, Li) revealed that from K to Na to Li, their frequency peaks are shifted to high frequencies due to the molecular weight decreased from K to Li. From the calculated reaction heats and relationships of free energy change versus temperatures and CO2 pressures of the M2ZrO3 (M = K, Na, Li) reacting with CO2, we found that the performance of Na2ZrO3 capturing CO2 is similar to that of Li2ZrO3 and is better than that of K2ZrO3. Therefore, Na2ZrO3 and Li2ZrO3 are good candidates of high temperature CO2 sorbents and could be used for post-combustion CO2 capture technologies.

© 2012 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. THEORETICAL METHODS
  3. RESULTS AND DISCUSSIONS
    1. Structural optimization and electronic structural properties
    2. Dynamical phonon properties
    3. Capabilities of Na 2 ZrO 3 and K 2 ZrO 3 capture CO 2
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

density functional theory, desorption, electronic structure, lattice dynamics, phonon dispersion relations, potassium compounds, sodium compounds, thermodynamic properties

PACS

  • 63.20.dk

    First-principles theory

  • 63.20.kd

    Phonon-electron interactions

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

  • 65.40.G-

    Other thermodynamical quantities

  • 63.70.+h

    Statistical mechanics of lattice vibrations and displacive phase transitions

  • 64.10.+h

    General theory of equations of state and phase equilibria

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3683519

PUBLICATION DATA

ISSN

1941-7012 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    Y. Duan, J. Renewable Sustainable Energy 3, 013102 (2011)JRSEBH000003000001013102000001.

    Y. Duan and D. C. Sorescu, Phys. Rev. B 79, 014301 (2009).

    Y. Duan and D. C. Sorescu, J. Chem. Phys. 133, 074508 (2010)JCPSA6000133000007074508000001.

    Y. Duan, Phys. Rev. B 77, 045332 (2008).

    K. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997).


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