IDEAS home Printed from https://ideas.repec.org/a/eee/appene/v231y2018icp167-178.html
   My bibliography  Save this article

Application of density functional theory in studying CO2 capture with TiO2-supported K2CO3 being an example

Author

Listed:
  • Qin, Qiaoyun
  • Liu, Hongyan
  • Zhang, Riguang
  • Ling, Lixia
  • Fan, Maohong
  • Wang, Baojun

Abstract

Solid sorbents based CO2 capture has become increasingly important. Great progress has been achieved with experimental studies in this area. However, the density functional theory based capture study on the function of H2O in CO2 capture is lacking. This research was designed to make progress in this important area with TiO2-supported K2CO3 being an example. Due to its high cost-effectiveness, dry K2CO3 is a promising sorbent for capturing CO2. Yet challenges remain in accelerating the rate of the absorption process. The study of mechanism of the effect of H2O on CO2 adsorption as well as the carbonation reaction can help select and design better support for the sorbent. Up to now, it is open. In this work, the adsorption and reaction of CO2 over K2CO3 loaded on a rutile (1 1 0) surface have been studied using theoretical calculations. The results show that the CO2 adsorption is increased when H2O appears, and carbonation reaction mainly occurs at the interfaces of K2CO3/TiO2 includes bicarbonate formation resulting from the reactions of CO2 with OH via H2O dissociation and CO3 anion with transferred H via H2O dissociation combining. In addition, H transfer step appears when support TiO2 exists compared to that on pure K2CO3 sorbent. The kinetic modeling indicates that the H2O dissociation may limit the carbonation reaction. Therefore, H2O-dissociative or high OH coverage TiO2 support material can assist CO2 sorption with the solid K2CO3 based CO2 capture technology. It is expected that the theoretical study sheds light on the preparation of cost-effective CO2 sorbents in the future.

Suggested Citation

  • Qin, Qiaoyun & Liu, Hongyan & Zhang, Riguang & Ling, Lixia & Fan, Maohong & Wang, Baojun, 2018. "Application of density functional theory in studying CO2 capture with TiO2-supported K2CO3 being an example," Applied Energy, Elsevier, vol. 231(C), pages 167-178.
    • Handle: RePEc:eee:appene:v:231:y:2018:i:c:p:167-178
    DOI: 10.1016/j.apenergy.2018.09.114
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0306261918314211
    Download Restriction: Full text for ScienceDirect subscribers only
    File URL: https://libkey.io/10.1016/j.apenergy.2018.09.114?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to

    for a different version of it.

    References listed on IDEAS

    as
    1. Chen, S.J. & Zhu, M. & Fu, Y. & Huang, Y.X. & Tao, Z.C. & Li, W.L., 2017. "Using 13X, LiX, and LiPdAgX zeolites for CO2 capture from post-combustion flue gas," Applied Energy, Elsevier, vol. 191(C), pages 87-98.
    2. Jayakumar, Abhimanyu & Gomez, Arturo & Mahinpey, Nader, 2016. "Post-combustion CO2 capture using solid K2CO3: Discovering the carbonation reaction mechanism," Applied Energy, Elsevier, vol. 179(C), pages 531-543.
    3. Myles R. Allen & David J. Frame & Chris Huntingford & Chris D. Jones & Jason A. Lowe & Malte Meinshausen & Nicolai Meinshausen, 2009. "Warming caused by cumulative carbon emissions towards the trillionth tonne," Nature, Nature, vol. 458(7242), pages 1163-1166, April.
    4. Zhao, Wenying & Sprachmann, Gerald & Li, Zhenshan & Cai, Ningsheng & Zhang, Xiaohui, 2013. "Effect of K2CO3·1.5H2O on the regeneration energy consumption of potassium-based sorbents for CO2 capture," Applied Energy, Elsevier, vol. 112(C), pages 381-387.
    5. Cheng, Chin-hung & Li, Kangkang & Yu, Hai & Jiang, Kaiqi & Chen, Jian & Feron, Paul, 2018. "Amine-based post-combustion CO2 capture mediated by metal ions: Advancement of CO2 desorption using copper ions," Applied Energy, Elsevier, vol. 211(C), pages 1030-1038.
    6. Zhang, Xiaowen & Zhang, Xin & Liu, Helei & Li, Wensheng & Xiao, Min & Gao, Hongxia & Liang, Zhiwu, 2017. "Reduction of energy requirement of CO2 desorption from a rich CO2-loaded MEA solution by using solid acid catalysts," Applied Energy, Elsevier, vol. 202(C), pages 673-684.
    7. Wilson, M & Tontiwachwuthikul, P & Chakma, A & Idem, R & Veawab, A & Aroonwilas, A & Gelowitz, D & Barrie, J & Mariz, C, 2004. "Test results from a CO2 extraction pilot plant at boundary dam coal-fired power station," Energy, Elsevier, vol. 29(9), pages 1259-1267.
    8. Guo, Yafei & Zhao, Chuanwen & Li, Changhai & Lu, Shouxiang, 2014. "Application of PEI–K2CO3/AC for capturing CO2 from flue gas after combustion," Applied Energy, Elsevier, vol. 129(C), pages 17-24.
    Full references (including those not matched with items on IDEAS)

    Citations

    Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
    as


    Cited by:

    1. Ju, Youngsan & Lee, Chang-Ha, 2019. "Dynamic modeling of a dual fluidized-bed system with the circulation of dry sorbent for CO2 capture," Applied Energy, Elsevier, vol. 241(C), pages 640-651.
    2. Guo Wang & Rui Shen & Shengchun Xiong & Yuhao Mei & Qinghao Dong & Shasha Chu & Heying Su & Xuewei Liu, 2025. "Research Progress on Nano-Confinement Effects in Unconventional Oil and Gas Energy—With a Major Focus on Shale Reservoirs," Energies, MDPI, vol. 18(1), pages 1-41, January.

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Thummakul, Theeranan & Gidaspow, Dimitri & Piumsomboon, Pornpote & Chalermsinsuwan, Benjapon, 2017. "CFD simulation of CO2 sorption on K2CO3 solid sorbent in novel high flux circulating-turbulent fluidized bed riser: Parametric statistical experimental design study," Applied Energy, Elsevier, vol. 190(C), pages 122-134.
    2. Ji, Long & Yu, Hai & Li, Kangkang & Yu, Bing & Grigore, Mihaela & Yang, Qi & Wang, Xiaolong & Chen, Zuliang & Zeng, Ming & Zhao, Shuaifei, 2018. "Integrated absorption-mineralisation for low-energy CO2 capture and sequestration," Applied Energy, Elsevier, vol. 225(C), pages 356-366.
    3. Qin, Changlei & Yin, Junjun & Ran, Jingyu & Zhang, Li & Feng, Bo, 2014. "Effect of support material on the performance of K2CO3-based pellets for cyclic CO2 capture," Applied Energy, Elsevier, vol. 136(C), pages 280-288.
    4. Zhang, Xiaowen & Liu, Helei & Liang, Zhiwu & Idem, Raphael & Tontiwachwuthikul, Paitoon & Jaber Al-Marri, Mohammed & Benamor, Abdelbaki, 2018. "Reducing energy consumption of CO2 desorption in CO2-loaded aqueous amine solution using Al2O3/HZSM-5 bifunctional catalysts," Applied Energy, Elsevier, vol. 229(C), pages 562-576.
    5. Zhou, Xiaobin & Jing, Guohua & Lv, Bihong & Liu, Fan & Zhou, Zuoming, 2019. "Low-viscosity and efficient regeneration of carbon dioxide capture using a biphasic solvent regulated by 2-amino-2-methyl-1-propanol," Applied Energy, Elsevier, vol. 235(C), pages 379-390.
    6. Ju, Youngsan & Lee, Chang-Ha, 2019. "Dynamic modeling of a dual fluidized-bed system with the circulation of dry sorbent for CO2 capture," Applied Energy, Elsevier, vol. 241(C), pages 640-651.
    7. Zhang, Xiaowen & Huang, Yufei & Gao, Hongxia & Luo, Xiao & Liang, Zhiwu & Tontiwachwuthikul, Paitoon, 2019. "Zeolite catalyst-aided tri-solvent blend amine regeneration: An alternative pathway to reduce the energy consumption in amine-based CO2 capture process," Applied Energy, Elsevier, vol. 240(C), pages 827-841.
    8. Susmita Datta Peu & Arnob Das & Md. Sanowar Hossain & Md. Abdul Mannan Akanda & Md. Muzaffer Hosen Akanda & Mahbubur Rahman & Md. Naim Miah & Barun K. Das & Abu Reza Md. Towfiqul Islam & Mostafa M. Sa, 2023. "A Comprehensive Review on Recent Advancements in Absorption-Based Post Combustion Carbon Capture Technologies to Obtain a Sustainable Energy Sector with Clean Environment," Sustainability, MDPI, vol. 15(7), pages 1-33, March.
    9. Dietz, Simon & Gollier, Christian & Kessler, Louise, 2018. "The climate beta," Journal of Environmental Economics and Management, Elsevier, vol. 87(C), pages 258-274.
    10. Brandoni, Caterina & Kaldis, Sotiris & Lappas, Angelos & Snape, Colin & Jaffar, Mohammad & Rolfe, Angela & Hewitt, Neil J. & Martinez, Juan Carlos & Lysiak, Beata & Huang, Ye, 2025. "Process design and techno-economic risk assessment of a solid sorbent silica polyethyleneimine (Si-PEI) CCS process integrated into a cement plant," Energy, Elsevier, vol. 322(C).
    11. Zhang, Xiaowen & Zhang, Rui & Liu, Helei & Gao, Hongxia & Liang, Zhiwu, 2018. "Evaluating CO2 desorption performance in CO2-loaded aqueous tri-solvent blend amines with and without solid acid catalysts," Applied Energy, Elsevier, vol. 218(C), pages 417-429.
    12. Hoel, Michael, 2016. "Optimal control theory with applications to resource and environmental economics," Memorandum 08/2016, Oslo University, Department of Economics.
    13. Muhammad Asif & Muhammad Suleman & Ihtishamul Haq & Syed Asad Jamal, 2018. "Post‐combustion CO2 capture with chemical absorption and hybrid system: current status and challenges," Greenhouse Gases: Science and Technology, Blackwell Publishing, vol. 8(6), pages 998-1031, December.
    14. Gustav Engström & Johan Gars, 2016. "Climatic Tipping Points and Optimal Fossil-Fuel Use," Environmental & Resource Economics, Springer;European Association of Environmental and Resource Economists, vol. 65(3), pages 541-571, November.
    15. Linnenluecke, Martina K. & Smith, Tom & McKnight, Brent, 2016. "Environmental finance: A research agenda for interdisciplinary finance research," Economic Modelling, Elsevier, vol. 59(C), pages 124-130.
    16. Schaeffer, Michiel & Gohar, Laila & Kriegler, Elmar & Lowe, Jason & Riahi, Keywan & van Vuuren, Detlef, 2015. "Mid- and long-term climate projections for fragmented and delayed-action scenarios," Technological Forecasting and Social Change, Elsevier, vol. 90(PA), pages 257-268.
    17. Adam Michael Bauer & Cristian Proistosescu & Gernot Wagner, 2023. "Carbon Dioxide as a Risky Asset," CESifo Working Paper Series 10278, CESifo.
    18. Sen, Suphi & von Schickfus, Marie-Theres, 2020. "Climate policy, stranded assets, and investors’ expectations," Journal of Environmental Economics and Management, Elsevier, vol. 100(C).
    19. Sichen Tao & Yifei Yang & Ruihan Zhao & Hiroyoshi Todo & Zheng Tang, 2024. "Competitive Elimination Improved Differential Evolution for Wind Farm Layout Optimization Problems," Mathematics, MDPI, vol. 12(23), pages 1-24, November.
    20. Frederick Ploeg, 2021. "Carbon pricing under uncertainty," International Tax and Public Finance, Springer;International Institute of Public Finance, vol. 28(5), pages 1122-1142, October.

    More about this item

    Keywords

    ;
    ;
    ;
    ;

    JEL classification:

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:eee:appene:v:231:y:2018:i:c:p:167-178. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Catherine Liu (email available below). General contact details of provider: http://www.elsevier.com/wps/find/journaldescription.cws_home/405891/description#description .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.