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

Qiaoyun Qin, Hongyan Liu, Riguang Zhang, Lixia Ling, Maohong Fan and Baojun Wang

Applied Energy, 2018, vol. 231, issue C, 167-178

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.

Keywords: Density-functional theory; CO2 capture; K2CO3; Rutile (search for similar items in EconPapers)
Date: 2018
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (2)

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0306261918314211
Full text for ScienceDirect subscribers only

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:appene:v:231:y:2018:i:c:p:167-178

Ordering information: This journal article can be ordered from
http://www.elsevier.com/wps/find/journaldescription.cws_home/405891/bibliographic
http://www.elsevier. ... 405891/bibliographic

DOI: 10.1016/j.apenergy.2018.09.114

Access Statistics for this article

Applied Energy is currently edited by J. Yan

More articles in Applied Energy from Elsevier
Bibliographic data for series maintained by Catherine Liu ().