CO2 capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study
By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO{sub 2} absorption/desorption reactions with alkaline earth metal oxides MO and hydroxides M(OH){sub 2} (where M = Be,Mg,Ca,Sr,Ba) are analyzed. The heats of reaction and the chemical potential changes of these solids upon CO{sub 2} capture reactions have been calculated and used to evaluate the energy costs. Relative to CaO, a widely used system in practical applications, MgO and Mg(OH){sub 2} systems were found to be better candidates for CO{sub 2} sorbent applications due to their lower operating temperatures (600–700 K). In the presence of H{sub 2}O, MgCO{sub 3} can be regenerated into Mg(OH){sub 2} at low temperatures or into MgO at high temperatures. This transition temperature depends not only on the CO{sub 2} pressure but also on the H{sub 2}O pressure. Based on our calculated results and by comparing with available experimental data, we propose a general computational search methodology which can be used as a general scheme for screening a large number of solids for use as CO{sub 2} sorbents.
- Research Organization:
- National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
- Sponsoring Organization:
- USDOE Office of Fossil Energy (FE)
- DOE Contract Number:
- FE0004000
- OSTI ID:
- 1060703
- Report Number(s):
- TPR-3094
- Journal Information:
- Journal of Chemical Physics, Vol. 133, Issue 7; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Absorption
Barium compounds
Beryllium compounds
Calcium compounds
Carbon compounds
Chemical potential
Chemisorption
Density functional theory
Desorption
Heat of reaction
Magnesium compounds
Reaction kinetics theory
Strontium compounds