Cited by 169Carbon Dioxide Capture TechnologiesCO2 Sequestration and Geologic InteractionsAdvanced Chemical Physics Studies

CO2 Sorption on MgO and CaO Surfaces: A Comparative Quantum Chemical Cluster Study

Jensen, Morten B., Pettersson, Lars G. M., Swang, Ole, Olsbye, Unni·2005·The Journal of Physical Chemistry B

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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Crossref · 10.1021/jp052037h

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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
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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