Computational Screening and Designing Solid Sorbent Materials for CO2 Capture

POSTER

Abstract

Combustion of fossil fuels has brought a drastic increase of CO2 concentration in the air causing global warming. To fight climate change, CO2 emissions must be mitigated through capture and storage. Solid sorbents are promising candidates for CO2 sorbents due to their high CO2 absorption capacities at moderate working temperatures. By combining database mining with ab initio thermodynamic calculations, we have proposed and validated a theoretical screening methodology to identify the most promising CO2 sorbent candidates from a vast array of possible solid materials. The advantage of this method is that it identifies the thermodynamic properties of the CO2 capture reaction as a function of temperature and gas pressure without any experimental input beyond crystallographic structural information of the solid phases involved. The calculated thermodynamic properties of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for CO2 adsorption/desorption cycles. The selected candidates were further considered for experimental validations. In this presentation, we elucidate the screening results from the given database and demonstrate a way to design new sorbents for different CO2 capture technologies by mixing different solids.

* National Energy Technology Laboratory

Publication: (1) Y. Duan, D. C. Sorescu, "Density Functional Studies of the Structural, Electronic and Phonon Properties of Li2O and Li2CO3: Application to CO2 Capture Reaction", Physical Review B, 79(2009)014301;
(2) Y. Duan, D. C. Sorescu, "CO2 Capture Properties of Alkaline-earth Metal Oxides and Hydroxides: a Combined Density Functional Theory and Lattice Phonon Dynamics Study", Journal of Chemical Physics, 133(2010)074508;
(3) Y. Duan, B. Zhang, D. C. Sorescu, J. K. Johnson, "CO2 Capture Properties of M-C-O-H (M=Li, Na, K) Systems: a Combined Density Functional Theory and Lattice Phonon Dynamics Study", Journal of Solid State Chemistry, 184(2011)304-311;
(4) Y. Duan, "Electronic Structural and Phonon Properties of Lithium Zirconates and Their Capabilities of CO2 Capture: A First-principles Density Functional Theory Approach", Journal of Renewable & Sustainable Energy, 3(2011)013102.
(5) Y. Duan, K. Parlinski, "Density Functional Theory Study of the Structural, Electronic, Lattice Dynamical, and Thermodynamic Properties of Li4SiO4 and its Capability for CO2 Capture", Physical Review B, 84(2011)104113.
(6) Y. Duan, "A fist-principles Density Functional Theory Study of the Electronic Structural and Thermodynamic Properties of M2ZrO3 and M2CO3 (M=Na, K) and their Capabilities for CO2 Capture", Journal of Renewable & Sustainable Energy, 4(2012)013109.
(7) B. Zhang, Y. Duan, J. K. Johnson, "First-principles Density Functional Theory Study of CO2 Capture with Transition Metal Oxides and Hydroxides", Journal of Chemical Physics, 136(2012)064516.
(8) Y. Duan, D. C. Sorescu, D. Luebke, H. W. Pennline, "Efficient Theoretical Screening of Solid Sorbents for CO2 Capture Applications", International Journal of Clean Coal and Energy 1(2012)1-11.
(9) Y. Duan, D. Luebke, H. Pennline, B. Li, M. J. Janik, J. W. Halley, "ab initio Thermodynamic Study of the CO2 Capture Properties of Hydrated Potassium Carbonate K2CO3·1.5H2O", Journal of Physical Chemistry C, 116(2012)14461-14470
(10) Y. Duan, B. Zhang, D. C. Sorescu, J. K. Johnson, E. H. Majzoub, D. Luebke, "Density Functional Theory Studies on the Electronic Structural, Phonon Dynamical and Thermo-Stability Properties of MHCO3, M=Li, Na, K", Journal of Physics: Condensed Matter, 24(2012)325501.
(11) F. Shi, P. Wang, Y. Duan, D. Link, B. Morreale, "Recent Development on the Production of Liquid Fuels via Catalytic Conversion of Microalgae: Experiments and Simulations", RSC Advances, 2(2012) 9727-9747
(12) B. Li, Y. Duan, D. Luebke, B. Morreale, "Advances in CO2 Capture Technology: A Critical Patent Review", Applied Energy, 102(2013) 1439-1447
(13) K. Zhang, X. S. Li, Y. Duan, D. L. King, P. Singh, L. Li, "Roles of Double Salt Formation and NaNO3 in Na2CO3-promoted MgO Sorbent for Intermediate Temperature CO2 Removal", International Journal of Greenhouse Gas Control, 12(2013) 351-358.
(14) Y. Duan, "ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology", Frontiers in Environmental Science, 3(2015)69.
(15) Y. Duan, J. Lekse, "The regenerating mechanisms of high-lithium content zirconates as CO2 capture sorbents: experimental measurements and first-principles density functional theory investigations", Phys. Chem. Chem. Phys., 17(2015)22543-22547
(16) Y. Duan, J. Lekse, X. F. Wang, B. Y. Li, B. Alcantar-Vazquez, H. Pfeiffer, J. W. Halley, "Electronic structural, phonon dynamic properties and CO2 capture capabilities of Na2-αMαZrO3 (M=Li, K): density functional calculations and experimental validations", Physical Review Applied, 3(2015)044013;
(17) Y. Duan, "Theoretical investigations of the CO2 capture properties of γ-LiAlO2 and α-Li5AlO4", Micro and Nanosystems, 13(2021)32-41.
(18) H. P. Paudel, W. Shi, D. Hopkinson, J. A. Steckel, Y. Duan, "Computational Modelling of Adsorption and Diffusion Properties of ZIF-8 for Gas Separation Applications: A Density Functional Theory Approach", Reaction Chemistry and Engineering, 6(2021)990-1001.
(19) Y. Duan, "Electronic structural and lattice thermodynamic properties of MAlO2 and M5AlO4 (M=Li, Na, K) sorbents for CO2 capture applications", Discover Chemical Engineering, 3(2023)6.
(20) M. T. Nguyen, Y.-L. Lee, D. Alfonso, Q. Shao, Y. Duan, "Description of Reaction and Vibrational Energetics of CO2-NH3 Interaction Using Quantum Computing Algorithms", AVS Quantum Science 5(1)(2023) 013801.

Presenters

  • Yuhua Duan

    Natl Energy Technology Lab

Authors

  • Yuhua Duan

    Natl Energy Technology Lab