Operando modeling and measurements: Powerful tools for revealing the mechanism of alkali carbonate-based sorbents for CO₂ capture in real conditions

Abstract

Alkali carbonate-based sorbents (ACSs), including Na₂CO₃- and K₂CO₃-based sorbents, are promising for CO₂ capture. However, the complex sorbent components and operation conditions lead to the versatile kinetics of CO₂ sorption on these sorbents. This paper proposed that operando modeling and measurements are powerful tools to understand the mechanism of sorbents in real operating conditions, facilitating the sorbent development, reactor design, and operation parameter optimization. It reviewed the theoretical simulation achievements during the development of ACSs. It elucidated the findings obtained by utilizing density functional theory (DFT) calculations, ab initio molecular dynamics (AIMD) simulations, and classical molecular dynamics (CMD) simulations as well. The hygroscopicity of sorbent and the humidity of gas flow are crucial to shifting the carbonation reaction from the gas−solid mode to the gas−liquid mode, boosting the kinetics. Moreover, it briefly introduced a machine learning (ML) approach as a promising method to aid sorbent design. Furthermore, it demonstrated a conceptual compact operando measurement system in order to understand the behavior of ACSs in the real operation process. The proposed measurement system includes a micro fluidized-bed (MFB) reactor for kinetic analysis, a multi-camera sub-system for 3D particle movement tracking, and a combined Raman and IR sub-system for solid/gas components and temperature monitoring. It is believed that this system is useful to evaluate the real-time sorbent performance, validating the theoretical prediction and promoting the industrial scale-up of ACSs for CO₂ capture.

Graphical abstract

Keywords

CO₂ capture / carbonation / theoretical modeling / operando techniques / reaction visualization

References

[1] Hirano S, Shigemoto N, Yamada S. . Cyclic fixed-bed operations over K₂CO₃-on-carbon for the recovery of carbon dioxide under moist conditions. Bulletin of the Chemical Society of Japan, 1995, 68(3): 1030–1035

[2] Hayashi H, Taniuchi J, Furuyashiki N. . Efficient recovery of carbon dioxide from flue gases of coal-fired power plants by cyclic fixed-bed operations over K₂CO₃-on-carbon. Industrial & Engineering Chemistry Research, 1998, 37(1): 185–191

[3] Liang Y, Harrison D P, Gupta R P. . Carbon dioxide capture using dry sodium-based sorbents. Energy & Fuels, 2004, 18(2): 569–575

[4] Green D A, Turk B S, Gupta R P. . Capture of carbon dioxide from flue gas using solid regenerable sorbents. International Journal of Environmental Technology and Management, 2004, 4(1/2): 53–67

[5] Zhao C, Chen X, Anthony E J. . Capturing CO₂ in flue gas from fossil fuel-fired power plants using dry regenerable alkali metal-based sorbent. Progress in Energy and Combustion Science, 2013, 39(6): 515–534

[6] Wu Y, Chen X, Ma J. . System integration for coal-fired power plant with post combustion CO₂ capture: Comparative study for different solid dry sorbents. Fuel, 2020, 280: 118561

[7] Ju Y, Lee C H. Dynamic modeling of a dual fluidized-bed system with the circulation of dry sorbent for CO₂ capture. Applied Energy, 2019, 241: 640–651

[8] Ma J, Zhong J, Bao X. . Continuous CO₂ capture performance of K₂CO₃/Al₂O₃ sorbents in a novel two-stage integrated bubbling-transport fluidized reactor. Chemical Engineering Journal, 2021, 404: 126465

[9] Luis P. Use of monoethanolamine (MEA) for CO₂ capture in a global scenario: Consequences and alternatives. Desalination, 2016, 380: 93–99

[10] Xie W, Chen X, Ma J. . Energy analyses and process integration of coal-fired power plant with CO₂ capture using sodium-based dry sorbents. Applied Energy, 2019, 252: 113434

[11] Wu Y, Chen X, Ma J. . System integration optimization for coal-fired power plant with CO₂ capture by Na₂CO₃ dry sorbents. Energy, 2020, 211: 118554

[12] Bonaventura D, Chacartegui R, Valverde J M. . Carbon capture and utilization for sodium bicarbonate production assisted by solar thermal power. Energy Conversion and Management, 2017, 149: 860–874

[13] Bonaventura D, Chacartegui R, Valverde J M. . Dry carbonate process for CO₂ capture and storage: Integration with solar thermal power. Renewable & Sustainable Energy Reviews, 2018, 82: 1796–1812

[14] Reynolds A J, Verheyen T V, Adeloju S B. . Towards commercial scale postcombustion capture of CO₂ with monoethanolamine solvent: Key considerations for solvent management and environmental impacts. Environmental Science & Technology, 2012, 46(7): 3643–3654

[15] Zhao C, Chen X, Zhao C. . Carbonation and hydration characteristics of dry potassium-based sorbents for CO₂ capture. Energy & Fuels, 2009, 23(3): 1766–1769

[16] Dong W, Chen X, Wu Y. . Carbonation characteristics of dry sodium-based sorbents for CO₂ capture. Energy & Fuels, 2012, 26(9): 6040–6046

[17] Bararpour S T, Karami D, Mahinpey N. Post-combustion CO₂ capture using supported K₂CO₃: Comparing physical mixing and incipient wetness impregnation preparation methods. Chemical Engineering Research & Design, 2018, 137: 319–328

[18] Chaiwang S C, Sema T. . Statistical experimental design for carbon dioxide capture in circulating fluidized bed using computational fluid dynamics simulation: Effect of operating parameters. Journal of Applied Science and Engineering, 2020, 23(2): 303–317

[19] Zhao C, Chen X, Zhao C. Effect of crystal structure on CO₂ capture characteristics of dry potassium-based sorbents. Chemosphere, 2009, 75(10): 1401–1404

[20] Ryu D Y, Jo S, Kim T Y. . CO₂ sorption and regeneration properties of K₂CO₃/Al₂O₃-based sorbent at high pressure and moderate temperature. Applied Sciences (Basel, Switzerland), 2022, 12(6): 2989

[21] Bararpour S T, Karami D, Mahinpey N. Utilization of mesoporous alumina-based supports synthesized by a surfactant-assisted technique for post-combustion CO₂ capture. Journal of Environmental Chemical Engineering, 2021, 9(4): 105661

[22] Khuong D A, Trinh K T, Nakaoka Y. . The investigation of activated carbon by K₂CO₃ activation: Micropores-and macropores-dominated structure. Chemosphere, 2022, 299: 134365

[23] Kazemi H, Shahhosseini S, Bazyari A. . A study on the effects of textural properties of γ-Al₂O₃ support on CO₂ capture capacity of Na₂CO₃. Process Safety and Environmental Protection, 2020, 138: 176–185

[24] Dong W, Chen X, Yu F. . Na₂CO₃/MgO/Al₂O₃ solid sorbents for low-temperature CO₂ capture. Energy & Fuels, 2015, 29(2): 968–973

[25] Chen X, Dong W, Yu F. CO₂ capture using dry TiO₂-doped Na₂CO₃/Al₂O₃ sorbents in a fluidized-bed reactor. Journal of Southeast University (Natural Science Edition), 2015, 31(2): 200–225

[26] Wu Y, Cai T, Zhao W. . First-principles and experimental studies of [ZrO(OH)]⁺ or ZrO(OH)₂ for enhancing CO₂ desorption kinetics–imperative for significant reduction of CO₂ capture energy consumption. Journal of Materials Chemistry. A, Materials for Energy and Sustainability, 2018, 6(36): 17671–17681

[27] Nasiman T, Kanoh H. CO₂ capture by a K₂CO₃–carbon composite under moist conditions. Industrial & Engineering Chemistry Research, 2020, 59(8): 3405–3412

[28] Cai T, Chen X, Zhong J. . Understanding the morphology of supported Na₂CO₃/γ-AlOOH solid sorbent and its CO₂ sorption performance. Chemical Engineering Journal, 2020, 395: 124139

[29] Kim K, Yang S, Lee J B. . Analysis of K₂CO₃/Al₂O₃ CO₂ sorbent tested with coal-fired power plant flue gas: Effect of SO_x. International Journal of Greenhouse Gas Control, 2012, 9: 347–354

[30] Duan Y, Zhang B, Sorescu D C. . 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, 2011, 184(2): 304–311

[31] Duan Y, Zhang B, Sorescu D C. . Density functional theory studies on the electronic, structural, phonon dynamical and thermo-stability properties of bicarbonates MHCO₃, M = Li, Na, K. Journal of Physics Condensed Matter, 2012, 24(32): 325501–325516

[32] Duan Y, Luebke D R, Pennline H W. . Ab initio thermodynamic study of the CO₂ capture properties of potassium carbonate sesquihydrate, K₂CO₃·1.5H₂O. Journal of Physical Chemistry C, 2012, 116(27): 14461–14470

[33] Liu W, Wu Y, Cai T. . A molding method of Na₂CO₃/Al₂O₃ sorbents with high sphericity and low roughness for enhanced attrition resistance in CO₂ sorption/desorption process via extrusion-spheronization method. Powder Technology, 2020, 366: 520–526

[34] Luo H, Chioyama H, Thürmer S. . Kinetics and structural changes in CO₂ capture of K₂CO₃ under a moist condition. Energy & Fuels, 2015, 29(7): 4472–4478

[35] Jayakumar A, Gomez A, Mahinpey N. Post-combustion CO₂ capture using solid K₂CO₃: Discovering the carbonation reaction mechanism. Applied Energy, 2016, 179: 531–543

[36] Jaiboon O, Chalermsinsuwan B, Mekasut L. . Effect of flow patterns/regimes on CO₂ capture using K₂CO₃ solid sorbent in fluidized bed/circulating fluidized bed. Chemical Engineering Journal, 2013, 219: 262–272

[37] Nimvari M I, Zarghami R, Rashtchian D. Experimental investigation of bubble behavior in gas-solid fluidized bed. Advanced Powder Technology, 2020, 31(7): 2680–2688

[38] Gao H, Pishney S, Janik M J. First principles study on the adsorption of CO₂ and H₂O on the K₂CO₃(001) surface. Surface Science, 2013, 609: 140–146

[39] Liu H, Qin Q, Zhang R. . Insights into the mechanism of the capture of CO₂ by K₂CO₃ sorbent: A DFT study. Physical Chemistry Chemical Physics, 2017, 19(35): 24357–24368

[40] Shi X, Lin X, Luo R. . Dynamics of heterogeneous catalytic processes at operando conditions. JACS Au, 2021, 1(12): 2100–2120

[41] Cai T, Chen X, Johnson J K. . Understanding and improving the kinetics of bulk carbonation on sodium carbonate. Journal of Physical Chemistry C, 2020, 124(42): 23106–23115

[42] Cai T, Johnson J K, Wu Y. . Toward understanding the kinetics of CO₂ capture on sodium carbonate. ACS Applied Materials & Interfaces, 2019, 11(9): 9033–9041

[43] Zhao W, Wu Y, Cai T. . Density functional theory and reactive dynamics study of catalytic performance of TiO₂ on CO₂ desorption process with KHCO₃/TiO₂/Al₂O₃ sorbent. Molecular Catalysis, 2017, 439143–439154

[44] Iftimie R, Minary P, Tuckerman M E. Ab initio molecular dynamics: Concepts, recent developments, and future trends. Proceedings of the National Academy of Sciences of the United States of America, 2005, 102(19): 6654–6659

[45] Cai T, Chen X, Tang H. . Unraveling the disparity of CO₂ sorption on alkali carbonates under high humidity. Journal of CO₂ Utilization, 2021, 53: 101737

[46] Rubasinghege G, Grassian V H. Role(s) of adsorbed water in the surface chemistry of environmental interfaces. Chemical Communications (Cambridge), 2013, 49(30): 3071–3094

[47] Zhang L, Lu Y, Rostam-Abadi M. Sintering of calcium oxide (CaO) during CO₂ chemisorption: A reactive molecular dynamics study. Physical Chemistry Chemical Physics, 2012, 14(48): 16633–16643

[48] Lan G, Li J, Zhang G. . Thermal decomposition mechanism study of 3-nitro-1,2,4-triazol-5-one (NTO): Combined TG-FTIR-MS techniques and ReaxFF reactive molecular dynamics simulations. Fuel, 2021, 295: 120655

[49] Yu K, Tang H, Cai T. . Mechanism of kaolinite’s influence on sodium release characteristics of high-sodium coal under oxy-steam combustion conditions. Fuel, 2021, 290: 119812

[50] Borodin O, Olguin M, Spear C E. . Towards high throughput screening of electrochemical stability of battery electrolytes. Nanotechnology, 2015, 26(35): 354003

[51] Wang M, Xu Q, Tang H. . Machine learning-enabled prediction and high-throughput screening of polymer membranes for pervaporation separation. ACS Applied Materials & Interfaces, 2022, 14(6): 8427–8436

[52] Lv X, Wei W, Huang B. . High-throughput screening of synergistic transition metal dual-atom catalysts for efficient nitrogen fixation. Nano Letters, 2021, 21(4): 1871–1878

[53] Li J, Gong J. Operando characterization techniques for electrocatalysis. Energy & Environmental Science, 2020, 13(11): 3748–3779

[54] Yang Y, Xiong Y, Zeng R. . Operando methods in electrocatalysis. ACS Catalysis, 2021, 11(3): 1136–1178

[55] Dong X, Cui Z, Sun Y. . Humidity-independent photocatalytic toluene mineralization benefits from the utilization of edge hydroxyls in layered double hydroxides (LDHs): A combined operando and theoretical investigation. ACS Catalysis, 2021, 11(13): 8132–8139

[56] Chakrabarti A, Ford M E, Gregory D. . A decade+ of operando spectroscopy studies. Catalysis Today, 2017, 283: 27–53

[57] Peltzer D, Múnera J, Cornaglia L. The effect of the Li:Na molar ratio on the structural and sorption properties of mixed zirconates for CO₂ capture at high temperature. Journal of Environmental Chemical Engineering, 2019, 7(2): 102927

[58] Braglia L, Fracchia M, Ghigna P. . Understanding solid-gas reaction mechanisms by operando soft X-ray absorption spectroscopy at ambient pressure. Journal of Physical Chemistry C, 2020, 124(26): 14202–14212

[59] Yan J, Shen T, Wang P. . Redox performance of manganese ore in a fluidized bed thermogravimetric analyzer for chemical looping combustion. Fuel, 2021, 295: 120564

[60] Liu L, Li Z, Li Z. . Fast redox kinetics of a perovskite oxygen carrier measured using micro-fluidized bed thermogravimetric analysis. Proceedings of the Combustion Institute, 2021, 38(4): 5259–5269

[61] Yu J, Zeng X, Zhang G. . Kinetics and mechanism of direct reaction between CO₂ and Ca(OH)₂ in micro fluidized bed. Environmental Science & Technology, 2013, 47(13): 7514–7520

[62] Li Y, Li Z, Wang H. . CaO carbonation kinetics determined using micro-fluidized bed thermogravimetric analysis. Fuel, 2020, 264: 116823

[63] Zhou W, Zhang Y, Chen B. . Sensitivity analysis and measurement uncertainties of a two-camera depth from defocus imaging system. Experiments in Fluids, 2021, 62(11): 224

[64] Hess C. New advances in using Raman spectroscopy for the characterization of catalysts and catalytic reactions. Chemical Society Reviews, 2021, 50(5): 3519–3564

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