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Title: Ab initio thermodynamic approach to identify mixed solid sorbents for CO 2 capture technology

Because the current technologies for capturing CO 2 are still too energy intensive, new materials must be developed that can capture CO 2 reversibly with acceptable energy costs. At a given CO 2 pressure, the turnover temperature (T t) of the reaction of an individual solid that can capture CO 2 is fixed. Such T t may be outside the operating temperature range (ΔT o) for a practical capture technology. To adjust T t to fit the practical ΔT o, 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 T t 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 CO 2 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.
  1. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 2296-665X
Accepted Manuscript
Journal Name:
Frontiers in Environmental Science
Additional Journal Information:
Journal Volume: 3; Journal ID: ISSN 2296-665X
Frontiers Research Foundation
Research Org:
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Sponsoring Org:
USDOE Office of Fossil Energy (FE)
Country of Publication:
United States
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
OSTI Identifier: