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:
-
- 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:
- Journal Article: 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. 2015.
"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},
url = {https://www.osti.gov/biblio/1223713},
journal = {Frontiers in Environmental Science},
issn = {2296-665X},
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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Thermodynamic performance assessment and comparison of IGCC with solid cycling process for CO2 capture at high and medium temperatures
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CO2 capture properties of M–C–O–H (M=Li, Na, K) systems: A combined density functional theory and lattice phonon dynamics study
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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
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.
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Warming caused by cumulative carbon emissions towards the trillionth tonne
journal, April 2009
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Structural and electronic properties of Li8ZrO6 and its CO2 capture capabilities: an ab initio thermodynamic approach
journal, January 2013
- Duan, Yuhua
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CO2 capture properties of lithium silicates with different ratios of Li2O/SiO2: an ab initio thermodynamic and experimental approach
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CO2 capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study
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Electronic structural and electrochemical properties of lithium zirconates and their capabilities of CO2 capture: A first-principles density-functional theory and phonon dynamics approach
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A first-principles density functional theory study of the electronic structural and thermodynamic properties of M 2 ZrO 3 and M 2 CO 3 (M = Na, K) and their capabilities for CO 2 capture
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Density functional theory study of CO 2 capture with transition metal oxides and hydroxides
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Separation and Capture of CO 2 from Large Stationary Sources and Sequestration in Geological Formations—Coalbeds and Deep Saline Aquifers
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ab initio Thermodynamic Study of the CO2 Capture Properties of M2CO3 (M = Na, K)- and CaCO3-Promoted MgO Sorbents Towards Forming Double Salts
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- Duan, Yuhua; Zhang, Keling; Li, Xiaohong S.
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Efficient Theoretical Screening of Solid Sorbents for CO<sub>2</sub> Capture Applications
journal, January 2012
- Duan, Yuhua; Luebke, David; Henry Pennline, Henry
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