IDEAS home Printed from https://ideas.repec.org/a/wly/greenh/v8y2018i6p1110-1123.html
   My bibliography  Save this article

Explaining steam‐enhanced carbonation of CaO based on first principles

Author

Listed:
  • Peng Yang
  • Lunbo Duan
  • Hongjian Tang
  • Tianyi Cai
  • Zhao Sun

Abstract

Calcium‐based sorbents have been regarded as effective agents for capturing CO2 from industrial flue gas. Recent studies have shown that steam can enhance the carbonation performance of calcium‐based sorbents. In this paper, a CaO (001) surface was made to investigate the micro‐level mechanism of steam‐enhanced carbonation based on first principles calculations. Charge transfer and bond population were calculated to evaluate an interaction effect between adsorbates and the CaO (001) surface. Individual adsorption of CO2 and H2O was compared with binary adsorption and co‐adsorption of the two molecules on the CaO (001) surface, based on dispersion‐corrected density functional theory (DFT‐D) calculations. First, the predicted adsorption energies suggest the O‐top site is the best site. It forms carbonate‐like structure and hydroxyl‐like structure for the individual adsorption of CO2 and H2O. Binary adsorption calculations indicate that H2O is more easily adsorbed by the CaO (001) surface than CO2. The adsorption of H2O and CO2 adsorption are promoted in comparison with their individual adsorption on the CaO (001) surface. Moreover, the analysis of adsorption energies and partial density of states (PDOS) suggests that a H2O‐CaO (001) surface (CaO (001) surface that has already adsorbed H2O) is more reactive than the clean CaO (001) surface for CO2 adsorption, which further supports the idea that the steam‐enhanced mechanism is an Eley–Rideal (E–R) mechanism, which means H2O is adsorbed on the CaO surface, and then CO2 is adsorbed. © 2018 Society of Chemical Industry and John Wiley & Sons, Ltd.

Suggested Citation

  • Peng Yang & Lunbo Duan & Hongjian Tang & Tianyi Cai & Zhao Sun, 2018. "Explaining steam‐enhanced carbonation of CaO based on first principles," Greenhouse Gases: Science and Technology, Blackwell Publishing, vol. 8(6), pages 1110-1123, December.
  • Handle: RePEc:wly:greenh:v:8:y:2018:i:6:p:1110-1123
    DOI: 10.1002/ghg.1822
    as

    Download full text from publisher

    File URL: https://doi.org/10.1002/ghg.1822
    Download Restriction: no

    File URL: https://libkey.io/10.1002/ghg.1822?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
    ---><---

    References listed on IDEAS

    as
    1. Luis M. Romeo & David Catalina & Pilar Lisbona & Yolanda Lara & Ana Martínez, 2011. "Reduction of greenhouse gas emissions by integration of cement plants, power plants, and CO 2 capture systems," Greenhouse Gases: Science and Technology, Blackwell Publishing, vol. 1(1), pages 72-82, March.
    2. Zhijian Yu & Lunbo Duan & Chenglin Su & Yingjie Li & Edward John Anthony, 2017. "Effect of steam hydration on reactivity and strength of cement‐supported calcium sorbents for CO 2 capture," Greenhouse Gases: Science and Technology, Blackwell Publishing, vol. 7(5), pages 915-926, October.
    3. Huichao Chen & Fang Wang & Changsui Zhao & Lunbo Duan, 2018. "Carbonation kinetics of fly†ash†modified calcium†based sorbents for CO2 capture," Greenhouse Gases: Science and Technology, Blackwell Publishing, vol. 8(2), pages 292-308, April.
    4. E. J. (Ben) Anthony, 2011. "Ca looping technology: current status, developments and future directions," Greenhouse Gases: Science and Technology, Blackwell Publishing, vol. 1(1), pages 36-47, March.
    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. Feng, Yupeng & Hu, Xiannan & Li, Xuhan & Zhang, Man & Zhu, Shahong & Yang, Hairui, 2023. "Self-compensation and attenuation mechanisms of carbide slag in multicycle thermochemical heat storage," Renewable Energy, Elsevier, vol. 218(C).

    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. Peng Yang & Zhao Sun & Lunbo Duan & Hongjian Tang, 2020. "Mechanism of steam‐declined sulfation and steam‐enhanced carbonation by DFT calculations," Greenhouse Gases: Science and Technology, Blackwell Publishing, vol. 10(2), pages 472-483, April.
    2. Perejón, Antonio & Romeo, Luis M. & Lara, Yolanda & Lisbona, Pilar & Martínez, Ana & Valverde, Jose Manuel, 2016. "The Calcium-Looping technology for CO2 capture: On the important roles of energy integration and sorbent behavior," Applied Energy, Elsevier, vol. 162(C), pages 787-807.
    3. Chenglin Su & Lunbo Duan & Edward John Anthony, 2018. "CO2 capture and attrition performance of competitive eco‐friendly calcium‐based pellets in fluidized bed," Greenhouse Gases: Science and Technology, Blackwell Publishing, vol. 8(6), pages 1124-1133, December.
    4. Puthiya Veetil, Sanoop Kumar & Rebane, Kaarel & Yörük, Can Rüstü & Lopp, Margus & Trikkel, Andres & Hitch, Michael, 2021. "Aqueous mineral carbonation of oil shale mine waste (limestone): A feasibility study to develop a CO2 capture sorbent," Energy, Elsevier, vol. 221(C).
    5. Yan, J. & Zhao, C.Y. & Pan, Z.H., 2017. "The effect of CO2 on Ca(OH)2 and Mg(OH)2 thermochemical heat storage systems," Energy, Elsevier, vol. 124(C), pages 114-123.
    6. Antzara, Andy & Heracleous, Eleni & Lemonidou, Angeliki A., 2016. "Energy efficient sorption enhanced-chemical looping methane reforming process for high-purity H2 production: Experimental proof-of-concept," Applied Energy, Elsevier, vol. 180(C), pages 457-471.
    7. Antzara, Andy & Heracleous, Eleni & Lemonidou, Angeliki A., 2015. "Improving the stability of synthetic CaO-based CO2 sorbents by structural promoters," Applied Energy, Elsevier, vol. 156(C), pages 331-343.

    More about this item

    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:wly:greenh:v:8:y:2018:i:6:p:1110-1123. 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: Wiley Content Delivery (email available below). General contact details of provider: https://doi.org/10.1002/(ISSN)2152-3878 .

    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.