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Title: Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology

Abstract

Because the current technologies for capturing CO2 are still too energy intensive, new materials must be developed that can capture CO2 reversibly with acceptable energy costs. At a given CO2 pressure, the turnover temperature (Tt) of the reaction of an individual solid that can capture CO2 is fixed. Such Tt may be outside the operating temperature range (ΔTo) for a practical capture technology. To adjust Tt to fit the practical ΔTo, in this study, three scenarios of mixing schemes are explored by combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations. Our calculated results demonstrate that by mixing different types of solids, it’s possible to shift Tt to the range of practical operating temperature conditions. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO2 capture reactions by the mixed solids of interest, we were able to identify the mixing ratios of two or more solids to form new sorbent materials for which lower capture energy costs are expected at the desired pressure and temperature conditions.

Authors:
 [1]
  1. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Publication Date:
Research Org.:
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Sponsoring Org.:
USDOE Office of Fossil Energy (FE)
OSTI Identifier:
1223713
Report Number(s):
NETL-PUB-20049
Journal ID: ISSN 2296-665X
Resource Type:
Accepted Manuscript
Journal Name:
Frontiers in Environmental Science
Additional Journal Information:
Journal Volume: 3; Journal ID: ISSN 2296-665X
Publisher:
Frontiers Research Foundation
Country of Publication:
United States
Language:
English
Subject:
01 COAL, LIGNITE, AND PEAT; 03 NATURAL GAS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 54 ENVIRONMENTAL SCIENCES; CO2 capture; mixed solid sorbent; ab initio thermodynamics; turnover temperature shift; mixing ratio

Citation Formats

Duan, Yuhua. Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology. United States: N. p., 2015. Web. doi:10.3389/fenvs.2015.00069.
Duan, Yuhua. Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology. United States. https://doi.org/10.3389/fenvs.2015.00069
Duan, Yuhua. Thu . "Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology". United States. https://doi.org/10.3389/fenvs.2015.00069. https://www.osti.gov/servlets/purl/1223713.
@article{osti_1223713,
title = {Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology},
author = {Duan, Yuhua},
abstractNote = {Because the current technologies for capturing CO2 are still too energy intensive, new materials must be developed that can capture CO2 reversibly with acceptable energy costs. At a given CO2 pressure, the turnover temperature (Tt) of the reaction of an individual solid that can capture CO2 is fixed. Such Tt may be outside the operating temperature range (ΔTo) for a practical capture technology. To adjust Tt to fit the practical ΔTo, in this study, three scenarios of mixing schemes are explored by combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations. Our calculated results demonstrate that by mixing different types of solids, it’s possible to shift Tt to the range of practical operating temperature conditions. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO2 capture reactions by the mixed solids of interest, we were able to identify the mixing ratios of two or more solids to form new sorbent materials for which lower capture energy costs are expected at the desired pressure and temperature conditions.},
doi = {10.3389/fenvs.2015.00069},
journal = {Frontiers in Environmental Science},
number = ,
volume = 3,
place = {United States},
year = {Thu Oct 15 00:00:00 EDT 2015},
month = {Thu Oct 15 00:00:00 EDT 2015}
}

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Advances in CO2 capture technology: A patent review
journal, February 2013


Sorption enhanced hydrogen production by steam methane reforming using Li2ZrO3 as sorbent: Sorption kinetics and reactor simulation
journal, October 2005

  • Ochoa-Fernández, Esther; Rusten, Hans Kristian; Jakobsen, Hugo Atle
  • Catalysis Today, Vol. 106, Issue 1-4
  • DOI: 10.1016/j.cattod.2005.07.146

Thermodynamic performance assessment and comparison of IGCC with solid cycling process for CO2 capture at high and medium temperatures
journal, April 2014


CO2 capture properties of M–C–O–H (M=Li, Na, K) systems: A combined density functional theory and lattice phonon dynamics study
journal, February 2011


Thermal Stability and High-Temperature Carbon Dioxide Sorption on Hexa-lithium Zirconate (Li6Zr2O7)
journal, March 2005

  • Pfeiffer, Heriberto; Bosch, Pedro
  • Chemistry of Materials, Vol. 17, Issue 7
  • DOI: 10.1021/cm047897+

Ab Initio Thermodynamic Study of the CO 2 Capture Properties of Potassium Carbonate Sesquihydrate, K 2 CO 3 ·1.5H 2 O
journal, June 2012

  • Duan, Yuhua; Luebke, David R.; Pennline, Henry W.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 27
  • DOI: 10.1021/jp303844t

Warming caused by cumulative carbon emissions towards the trillionth tonne
journal, April 2009

  • Allen, Myles R.; Frame, David J.; Huntingford, Chris
  • Nature, Vol. 458, Issue 7242
  • DOI: 10.1038/nature08019

Structural and electronic properties of Li8ZrO6 and its CO2 capture capabilities: an ab initio thermodynamic approach
journal, January 2013

  • Duan, Yuhua
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 24
  • DOI: 10.1039/c3cp51101d

CO2 capture properties of lithium silicates with different ratios of Li2O/SiO2: an ab initio thermodynamic and experimental approach
journal, January 2013

  • Duan, Yuhua; Pfeiffer, Heriberto; Li, Bingyun
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 32
  • DOI: 10.1039/c3cp51659h

CO2 capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study
journal, August 2010

  • Duan, Yuhua; Sorescu, Dan C.
  • The Journal of Chemical Physics, Vol. 133, Issue 7
  • DOI: 10.1063/1.3473043

Density functional theory study of CO 2 capture with transition metal oxides and hydroxides
journal, February 2012

  • Zhang, Bo; Duan, Yuhua; Johnson, Karl
  • The Journal of Chemical Physics, Vol. 136, Issue 6
  • DOI: 10.1063/1.3684901

Separation and Capture of CO 2 from Large Stationary Sources and Sequestration in Geological Formations—Coalbeds and Deep Saline Aquifers
journal, June 2003

  • White, Curt M.; Strazisar, Brian R.; Granite, Evan J.
  • Journal of the Air & Waste Management Association, Vol. 53, Issue 6
  • DOI: 10.1080/10473289.2003.10466206

Density functional theory studies on the electronic, structural, phonon dynamical and thermo-stability properties of bicarbonates MHCO 3 , M = Li, Na, K
journal, July 2012


Carbon Capture and Storage: How Green Can Black Be?
journal, September 2009


ab initio Thermodynamic Study of the CO2 Capture Properties of M2CO3 (M = Na, K)- and CaCO3-Promoted MgO Sorbents Towards Forming Double Salts
journal, January 2014

  • Duan, Yuhua; Zhang, Keling; Li, Xiaohong S.
  • Aerosol and Air Quality Research, Vol. 14, Issue 2
  • DOI: 10.4209/aaqr.2013.05.0178

Efficient Theoretical Screening of Solid Sorbents for CO<sub>2</sub> Capture Applications
journal, January 2012

  • Duan, Yuhua; Luebke, David; Henry Pennline, Henry
  • International Journal of Clean Coal and Energy, Vol. 01, Issue 01
  • DOI: 10.4236/ijcce.2012.11001