Electronic structural and lattice thermodynamic properties of MAlO2 and M5AlO4 (M = Li, Na, K) sorbents for CO2 capture applications

Duan, Yuhua

doi:10.1007/s43938-023-00022-9

Title: Electronic structural and lattice thermodynamic properties of MAlO2 and M5AlO4 (M = Li, Na, K) sorbents for CO2 capture applications

Journal Article · 02 March 2023 · Discover Chemical Engineering

DOI: https://doi.org/10.1007/s43938-023-00022-9 · OSTI ID:1959853

Duan, Yuhua

Abstract The electronic properties and thermal stabilities of MAlO ₂ and M ₅ AlO ₄ (M = Li, Na, K) are investigated by density functional theory and lattice phonon dynamics. Based on the calculated electronic and lattice thermodynamic properties, their abilities to capture CO ₂ as solid sorbents are analyzed. The calculated electronic structural properties of MAlO ₂ and M ₅ AlO ₄ indicate that all these alkali aluminates are semiconductors with a bandgap range of 2.4 ~ 6.4 eV. The 1st valence bands of these alkali aluminates are located 0 ~ − 6 eV under Fermi levels and are mainly contributed by p orbitals of O, s and p orbitals of Al and M. The phonon vibrational frequencies of M ₅ AlO ₄ spread at a lower frequency range compared to their MAlO ₂ phases. With increasing temperature, the calculated phonon free energies of M ₅ AlO ₄ decrease faster than their corresponding MAlO ₂ while their entropies have opposite trends. The reaction 2MAlO ₂ + CO ₂ = M ₂ CO ₃ + Al ₂ O ₃ has higher reaction heat and Gibbs free energy change than those of corresponding reaction ² / ₅ M ₅ AlO ₄ + CO ₂ = M ₂ CO ₃ + ¹ / ₅ Al ₂ O ₃ , which shows the former reaction possesses lower turnover temperature. Among the alkali aluminates studied, the β-NaAlO ₂ , lt-KAlO ₂ , and γ-LiAlO ₂ are better candidates that could be applied for CO ₂ capture technologies. Graphical Abstract

View Journal Article

Cite

Export

Save

Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

Sponsoring Organization:: USDOE; USDOE Office of Fossil Energy (FE)

OSTI ID:: 1959853

Journal Information:: Discover Chemical Engineering, Journal Name: Discover Chemical Engineering Journal Issue: 1 Vol. 3; ISSN 2730-7700

Publisher:: Springer Science + Business MediaCopyright Statement

Country of Publication:: Switzerland

Language:: English

References (59)

Carbon Dioxide Capture: Prospects for New Materials D'Alessandro, Deanna M.; Smit, Berend; Long, Jeffrey R. Angewandte Chemie International Edition, Vol. 49, Issue 35, p. 6058-6082 https://doi.org/10.1002/anie.201000431	journal	July 2010
Zur Kristallstruktur von ?-Li5AlO4 Stewner, F.; Hoppe, R. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 380, Issue 3 https://doi.org/10.1002/zaac.19713800303	journal	February 1971
Zur Kristallstruktur von ?-Li5AlO4 Hoppe, R.; K�nig, H. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 430, Issue 1 https://doi.org/10.1002/zaac.19774300119	journal	April 1977
The Crystal Structure of Hydrated Sodium Aluminate, NaAlO2 · 5/4H2O, and Its Dehydration Product Kaduk, James A.; Pei, Shiyou Journal of Solid State Chemistry, Vol. 115, Issue 1 https://doi.org/10.1006/jssc.1995.1111	journal	February 1995
Recent advances in carbon capture storage and utilisation technologies: a review Osman, Ahmed I.; Hefny, Mahmoud; Abdel Maksoud, M. I. A. Environmental Chemistry Letters, Vol. 19, Issue 2 https://doi.org/10.1007/s10311-020-01133-3	journal	November 2020
Doped lithium orthosilicate for absorption of carbon dioxide Gauer, C.; Heschel, W. Journal of Materials Science, Vol. 41, Issue 8 https://doi.org/10.1007/s10853-006-7070-1	journal	April 2006
Capture of carbon dioxide over porous solid adsorbents lithium silicate, lithium aluminate and magnesium aluminate at pre-combustion temperatures Korake, P. V.; Gaikwad, A. G. Frontiers of Chemical Science and Engineering, Vol. 5, Issue 2 https://doi.org/10.1007/s11705-010-1012-9	journal	November 2010
Critical evaluation and optimization of the thermodynamic properties and phase diagrams of the MgOAl2O3, MnOAl2O3, FeOAl2O3, Na2OAl2O3, and K2OA12O3 systems Eriksson, Gunnar; Wu, Ping; Pelton, Arthur D. Calphad, Vol. 17, Issue 2 https://doi.org/10.1016/0364-5916(93)90019-8	journal	April 1993
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Kinetics of carbon dioxide sorption on potassium-doped lithium zirconate Xiong, Rentian; Ida, Junichi; Lin, Y. S. Chemical Engineering Science, Vol. 58, Issue 19 https://doi.org/10.1016/S0009-2509(03)00319-1	journal	October 2003
Advances in CO₂ capture technology—The U.S. Department of Energy's Carbon Sequestration Program Figueroa, José D.; Fout, Timothy; Plasynski, Sean International Journal of Greenhouse Gas Control, Vol. 2, Issue 1, p. 9-20 https://doi.org/10.1016/S1750-5836(07)00094-1	journal	January 2008
Advances in CO2 capture technology: A patent review Li, Bingyun; Duan, Yuhua; Luebke, David Applied Energy, Vol. 102 https://doi.org/10.1016/j.apenergy.2012.09.009	journal	February 2013
Sorption enhanced hydrogen production by steam methane reforming using Li2ZrO3 as sorbent: Sorption kinetics and reactor simulation Ochoa-Fernández, Esther; Rusten, Hans Kristian; Jakobsen, Hugo Atle Catalysis Today, Vol. 106, Issue 1-4 https://doi.org/10.1016/j.cattod.2005.07.146	journal	October 2005
Use of DFT to achieve a rational understanding of acid?basic properties of ?-alumina surfaces Digne, M. Journal of Catalysis, Vol. 226, Issue 1 https://doi.org/10.1016/j.jcat.2004.04.020	journal	August 2004
Theoretical study of the electronic, thermodynamic, and thermo-conductive properties of γ-LiAlO2 with 6Li isotope substitutions for tritium production Duan, Yuhua; Sorescu, Dan C.; Jiang, Weilin Journal of Nuclear Materials, Vol. 530 https://doi.org/10.1016/j.jnucmat.2019.151963	journal	March 2020
CO2 capture properties of M–C–O–H (M=Li, Na, K) systems: A combined density functional theory and lattice phonon dynamics study Duan, Yuhua; Zhang, Bo; Sorescu, Dan C. Journal of Solid State Chemistry, Vol. 184, Issue 2 https://doi.org/10.1016/j.jssc.2010.12.005	journal	February 2011
Unravelling Ultraslow Lithium-Ion Diffusion in γ-LiAlO ₂ : Experiments with Tracers, Neutrons, and Charge Carriers Wiedemann, Dennis; Nakhal, Suliman; Rahn, Johanna Chemistry of Materials, Vol. 28, Issue 3 https://doi.org/10.1021/acs.chemmater.5b04608	journal	January 2016
Review on the Development of Sorbents for Calcium Looping Chen, Jian; Duan, Lunbo; Sun, Zhenkun Energy & Fuels, Vol. 34, Issue 7 https://doi.org/10.1021/acs.energyfuels.0c00682	journal	April 2020
Ion Dynamics and CO ₂ Absorption Properties of Nb-, Ta-, and Y-Doped Li ₂ ZrO ₃ Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations Dunstan, Matthew T.; Laeverenz Schlogelhofer, Hannah; Griffin, John M. The Journal of Physical Chemistry C, Vol. 121, Issue 40 https://doi.org/10.1021/acs.jpcc.7b05888	journal	September 2017
Preparation and High-Temperature CO ₂ Capture Properties of Nanocrystalline Na ₂ ZrO ₃ Zhao, Tiejun; Ochoa-Fernández, Esther; Rønning, Magnus Chemistry of Materials, Vol. 19, Issue 13 https://doi.org/10.1021/cm062732h	journal	May 2007
Performance Enhancement of Calcium Oxide Sorbents for Cyclic CO ₂ Capture—A Review Liu, Wenqiang; An, Hui; Qin, Changlei Energy & Fuels, Vol. 26, Issue 5 https://doi.org/10.1021/ef300220x	journal	December 2011
High-pressure sodium aluminum oxide an .alpha.-sodium iron(III) oxide isotope Reid, Allen Forrest; Ringwood, Alfred E. Inorganic Chemistry, Vol. 7, Issue 3 https://doi.org/10.1021/ic50061a011	journal	March 1968
CO ₂ Absorption on Na ₂ ZrO ₃ : A Kinetic Analysis of the Chemisorption and Diffusion Processes Alcérreca-Corte, Itzel; Fregoso-Israel, Esteban; Pfeiffer, Heriberto The Journal of Physical Chemistry C, Vol. 112, Issue 16 https://doi.org/10.1021/jp710475g	journal	April 2008
Thermochemical Capture of Carbon Dioxide on Lithium Aluminates (LiAlO ₂ and Li ₅ AlO ₄ ): A New Option for the CO ₂ Absorption Ávalos-Rendón, Tatiana; Casa-Madrid, Julio; Pfeiffer, Heriberto The Journal of Physical Chemistry A, Vol. 113, Issue 25 https://doi.org/10.1021/jp902501v	journal	June 2009
Potassium Aluminate Crystalline Structure and Electroconduction Burmakin, E. I.; Voronin, V. I.; Akhtyamova, L. Z. Russian Journal of Electrochemistry, Vol. 40, Issue 6 https://doi.org/10.1023/B:RUEL.0000032011.62018.67	journal	June 2004
Green processing using ionic liquids and CO2 Blanchard, Lynnette A.; Hancu, Dan; Beckman, Eric J. Nature, Vol. 399, Issue 6731 https://doi.org/10.1038/19887	journal	May 1999
In silico screening of carbon-capture materials Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L. Nature Materials, Vol. 11, Issue 7 https://doi.org/10.1038/nmat3336	journal	May 2012
Optimization of the structural characteristics of CaO and its effective stabilization yield high-capacity CO2 sorbents Naeem, Muhammad Awais; Armutlulu, Andac; Imtiaz, Qasim Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04794-5	journal	June 2018
Progress in adsorption-based CO ₂ capture by metal–organic frameworks Liu, Jian; Thallapally, Praveen K.; McGrail, B. Peter Chem. Soc. Rev., Vol. 41, Issue 6 https://doi.org/10.1039/C1CS15221A	journal	January 2012
Recent advances in solid sorbents for CO ₂ capture and new development trends Wang, Junya; Huang, Liang; Yang, Ruoyan Energy Environ. Sci., Vol. 7, Issue 11 https://doi.org/10.1039/C4EE01647E	journal	January 2014
A first principle comparative study of the ionic diffusivity in LiAlO ₂ and NaAlO ₂ polymorphs for solid-state battery applications Bianchini, F.; Fjellvåg, H.; Vajeeston, P. Physical Chemistry Chemical Physics, Vol. 20, Issue 15 https://doi.org/10.1039/C8CP00715B	journal	January 2018
Worldwide innovations in the development of carbon capture technologies and the utilization of CO2 Markewitz, Peter; Kuckshinrichs, Wilhelm; Leitner, Walter Energy & Environmental Science, Vol. 5, Issue 6 https://doi.org/10.1039/c2ee03403d	journal	January 2012
Preparation and crystal structures of the first alkali-rich sodium aluminates Na7Al3O8 and Na5AlO4 Barker, Marten G.; Gadd, Paul G.; Begley, Michael J. Journal of the Chemical Society, Chemical Communications, Issue 8 https://doi.org/10.1039/c39810000379	journal	January 1981
CO2 capture properties of lithium silicates with different ratios of Li2O/SiO2: an ab initio thermodynamic and experimental approach Duan, Yuhua; Pfeiffer, Heriberto; Li, Bingyun Physical Chemistry Chemical Physics, Vol. 15, Issue 32 https://doi.org/10.1039/c3cp51659h	journal	January 2013
High‐Pressure Synthesis and Crystal Structure of α‐LiAlO ₂ Marezio, M.; Remeika, J. P. The Journal of Chemical Physics, Vol. 44, Issue 8 https://doi.org/10.1063/1.1727203	journal	April 1966
CO2 capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study Duan, Yuhua; Sorescu, Dan C. The Journal of Chemical Physics, Vol. 133, Issue 7 https://doi.org/10.1063/1.3473043	journal	August 2010
Electronic structural and electrochemical properties of lithium zirconates and their capabilities of CO2 capture: A first-principles density-functional theory and phonon dynamics approach Duan, Yuhua Journal of Renewable and Sustainable Energy, Vol. 3, Issue 1 https://doi.org/10.1063/1.3529427	journal	January 2011
A first-principles density functional theory study of the electronic structural and thermodynamic properties of M ₂ ZrO ₃ and M ₂ CO ₃ (M = Na, K) and their capabilities for CO ₂ capture Duan, Yuhua Journal of Renewable and Sustainable Energy, Vol. 4, Issue 1 https://doi.org/10.1063/1.3683519	journal	January 2012
Electronic Structure, Phonon Dynamical Properties, and CO 2 Capture Capability of Na 2 − x M x Zr O 3 ( M = Li ,K): Density-Functional Calculations and Experimental Validations Duan, Yuhua; Lekse, Jonathan; Wang, Xianfeng Physical Review Applied, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevApplied.3.044013	journal	April 2015
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Electronic properties and stabilities of bulk and low-index surfaces of SnO in comparison with Sn O 2 : A first-principles density functional approach with an empirical correction of van der Waals interactions Duan, Yuhua Physical Review B, Vol. 77, Issue 4 https://doi.org/10.1103/PhysRevB.77.045332	journal	January 2008
Density functional theory studies of the structural, electronic, and phonon properties of Li 2 O and Li 2 CO 3 : Application to CO 2 capture reaction Duan, Yuhua; Sorescu, Dan C. Physical Review B, Vol. 79, Issue 1 https://doi.org/10.1103/PhysRevB.79.014301	journal	January 2009
Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li 4 SiO 4 and its capability for CO 2 capture Duan, Yuhua; Parlinski, K. Physical Review B, Vol. 84, Issue 10 https://doi.org/10.1103/PhysRevB.84.104113	journal	September 2011
First-Principles Determination of the Soft Mode in Cubic ZrO 2 Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review Letters, Vol. 78, Issue 21 https://doi.org/10.1103/PhysRevLett.78.4063	journal	May 1997
Thermodynamic Optimization of Lithia-Alumina Kulkarni, Nagraj S.; Besmann, Theodore M.; Spear, Karl E. Journal of the American Ceramic Society, Vol. 91, Issue 12 https://doi.org/10.1111/j.1551-2916.2008.02753.x	journal	December 2008
Amine Scrubbing for CO2 Capture Rochelle, G. T. Science, Vol. 325, Issue 5948 https://doi.org/10.1126/science.1176731	journal	September 2009
Structural Evolution of Corundum at High Temperatures Kondo, Saki; Tateishi, Kenji; Ishizawa, Nobuo Japanese Journal of Applied Physics, Vol. 47, Issue 1 https://doi.org/10.1143/JJAP.47.616	journal	January 2008
A Novel Method of CO[sub 2] Capture from High Temperature Gases Nakagawa, K. Journal of The Electrochemical Society, Vol. 145, Issue 4 https://doi.org/10.1149/1.1838462	journal	January 1998
CO2 Absorption by Lithium Silicate at Room Temperature Essaki, Kenji; Nakagawa, Kazuaki; Kato, Masahiro JOURNAL OF CHEMICAL ENGINEERING OF JAPAN, Vol. 37, Issue 6 https://doi.org/10.1252/jcej.37.772	journal	January 2004
Single-crystal neutron diffraction on γ-LiAlO ₂ : structure determination and estimation of lithium diffusion pathway Wiedemann, Dennis; Indris, Sylvio; Meven, Martin Zeitschrift für Kristallographie - Crystalline Materials, Vol. 231, Issue 3 https://doi.org/10.1515/zkri-2015-1896	journal	November 2015
New Series of Lithium Containing Complex Oxides, Lithium Silicates, for Application as a High Temperature CO2 Absorbent. Kato, Masahiro; Nakagawa, Kazuaki Journal of the Ceramic Society of Japan, Vol. 109, Issue 1275 https://doi.org/10.2109/jcersj.109.1275_911	journal	January 2001
Theoretical Investigation of the CO2 Capture Properties of γ-LiAlO2 and α-Li5AlO4 Duan, Yuhua Micro and Nanosystems, Vol. 13, Issue 1 https://doi.org/10.2174/1876402911666190913184300	journal	March 2021
Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology Duan, Yuhua Frontiers in Environmental Science, Vol. 3 https://doi.org/10.3389/fenvs.2015.00069	journal	October 2015
Effect of Na-doping on CO₂ Absorption of Li₄SiO₄ Yin-Jie, Wang Acta Physico-Chimica Sinica, Vol. 22, Issue 07 https://doi.org/10.3866/PKU.WHXB20060718	journal	January 2006
Part 2: Solvent management: solvent stability and amine degradation in CO₂capture processes Supap, Teeradet; Saiwan, Chintana; Idem, Raphael Carbon Management, Vol. 2, Issue 5 https://doi.org/10.4155/cmt.11.55	journal	October 2011
Efficient Theoretical Screening of Solid Sorbents for CO₂ Capture Applications Duan, Yuhua; Luebke, David; Henry Pennline, Henry International Journal of Clean Coal and Energy, Vol. 01, Issue 01 https://doi.org/10.4236/ijcce.2012.11001	journal	January 2012
A Reversible Change between Lithium Zirconate and Zirconia in Molten Carbonate Nakagawa, Kazuaki; Ohashi, Toshiyuki Electrochemistry, Vol. 67, Issue 6 https://doi.org/10.5796/electrochemistry.67.618	journal	June 1999

Similar Records

Characterization of white Portland cement hydration and the C-S-H structure in the presence of sodium aluminate by {sup 27}Al and {sup 29}Si MAS NMR spectroscopy

Journal Article · 2004 · Cement and Concrete Research · OSTI ID:20658355

Andersen, Morten Daugaard; Jakobsen, Hans J; Skibsted, Joergen

A Metal–Organic Framework with Tetrahedral Aluminate Sites as a Single‐Ion Li ⁺ Solid Electrolyte

Journal Article · 2018 · Angewandte Chemie · OSTI ID:1483098

Fischer, Sabrina; Roeser, Jérôme; Lin, Terri C.; +7 more

A Metal–Organic Framework with Tetrahedral Aluminate Sites as a Single‐Ion Li ⁺ Solid Electrolyte

Journal Article · 2018 · Angewandte Chemie (International Edition) · OSTI ID:1483099

Fischer, Sabrina; Roeser, Jérôme; Lin, Terri C.; +7 more

Related Subjects

36 MATERIALS SCIENCE
Ab initio thermodynamics
Alkali aluminates
CO2 capture
CO2 solid sorbent
Lattice phonon dynamics

Title: Electronic structural and lattice thermodynamic properties of MAlO2 and M5AlO4 (M = Li, Na, K) sorbents for CO2 capture applications

Citation Formats

References (59)

Similar Records

Related Subjects