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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:
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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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


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


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


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


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


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