CO2 Sorption on MgO and CaO Surfaces: A Comparative Quantum Chemical Cluster Study
Abstract
A comparative quantum chemical study of CO2 adsorption on MgO and CaO has been carried out. Theoretical infrared (IR) frequencies are calculated and compared with IR experiments from the literature. The results show that CO2 adsorbs as monodentate on edge sites and bidentate on corner sites on MgO. The former assignment contradicts the common assumption of adsorption of CO2 in a bidentate configuration. On CaO, CO2 adsorbs as monodentate on both edge and corner sites, which is a reinterpretation of earlier experimental work. On terrace (100) sites, none of the adsorption modes on MgO or CaO possess calculated frequencies in agreement with the experimental IR spectra. These experimental bands were tentatively assigned to some slightly perturbed double negatively charged carbonate ions at the surface, rather than the monodentate structure suggested in the literature.
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CO2 binds more strongly to CaO than MgO.
“Further, it has been found that CO 2 binds more strongly to CaO than MgO.127”
From Utilization of mineral carbonation products: current state and potential (2019) · cites this paper as [127]
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- Authors
- Jensen, M. B., Pettersson, L. G. M., Swang, O., & Olsbye, U.
- Affiliations
- Stockholm University (SE)
- Corresponding author
- Swang, Ole
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-08-12
- Volume
- 109
- Issue
- 35
- Pages
- 16774-16781
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1986095723
- Cited by
- 169
- References
- 29
- Citations by year
- 2026: 8 · 2025: 12 · 2024: 10 · 2023: 13 · 2022: 6 · 2021: 16 · 2020: 7 · 2019: 6 · 2018: 11 · 2017: 13 · 2016: 8 · 2015: 5 · 2014: 6 · 2013: 8 · 2012: 9
- FWCI
- 7.49
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- The Journal of Physical Chemistry B (publishedVersion)
- PubMed (publishedVersion)
- Topics
- Physical Sciences › Engineering › Mechanical Engineering › Carbon Dioxide Capture Technologies
- Physical Sciences › Environmental Science › Environmental Engineering › CO2 Sequestration and Geologic Interactions
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Keywords
- CO2 adsorption, MgO, calcium oxide, CO2 sorption, monodentate adsorption, bidentate adsorption, infrared vibrational frequencies, edge and corner sites, carbonate ions, CO2 capture
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