Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology [electronic resource]

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Ngôn ngữ: eng

Ký hiệu phân loại: 622 Mining and related operations

Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Office of the Assistant Secretary of Energy for Fossil Energy ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2015

Mô tả vật lý: Size: 19 p. : , digital, PDF file.

Bộ sưu tập: Metadata

ID: 267794

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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 (?T
o
) for a practical capture technology. To adjust T
t
to fit the practical ?T
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. 01 coal, lignite, and peat
2. 03 natural gas
3. 37 inorganic, organic, physical, and analytical chemistry
4. 54 environmental sciences
5. Co2 capture

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Ab initio thermodynamic approach to identify mixed solid sorbents for CO<sub>2</sub> capture technology [electronic resource]