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Characterization of chemisorbed species and active adsorption sites in Mg-Al mixed metal oxides for high temperature CO2 capture

Alicia Lund1,2, Manohara Gudiyor3, Ah-Young Song1,2, Kevin Maik Jablonka4*, Christopher Ireland4, Li Anne Cheah3, Berend Smit4*, Susana Garcia3*, Jeffrey Reimer1,2*

1 Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

2 Department of Chemical and Biomolecular Engineering and College of Chemistry, University of California, Berkeley, California 94720, United States

3 Research Centre for Carbon Solutions (RCCS), School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, United Kingdom

4 Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland

* Corresponding authors emails: kevin.jablonka@epfl.ch, berend.smit@epfl.ch, S.Garcia@hw.ac.uk, reimer@berkeley.edu
DOI10.24435/materialscloud:ba-jz [version v1]

Publication date: Aug 09, 2021

How to cite this record

Alicia Lund, Manohara Gudiyor, Ah-Young Song, Kevin Maik Jablonka, Christopher Ireland, Li Anne Cheah, Berend Smit, Susana Garcia, Jeffrey Reimer, Characterization of chemisorbed species and active adsorption sites in Mg-Al mixed metal oxides for high temperature CO2 capture, Materials Cloud Archive 2021.129 (2021), doi: 10.24435/materialscloud:ba-jz.


Mg-Al mixed metal oxides (MMOs), derived from the decomposition of layered double hydroxides (LDHs), have been purposed as a material for CO2 capture of industrial plant emissions. In order to aid in the design and optimization of these materials for CO2 capture at 200 °C, we have used the combination of solid-state nuclear magnetic resonance (ssNMR) and density functional theory (DFT) to characterize the CO2 gas sorption products and determine the various sorption sites in the Mg-Al MMOs. Comparison of DFT cluster calculations with 13C chemical shift of the chemisorbed products indicates that mono and bi-dentate carbonate are formed at the Mg-O site with an adjacent Al substitution of an Mg atom, while bicarbonate is formed at Mg-OH sites without adjacent Al substitution. Quantitative 13C NMR shows an increase in the relative amount of strongly basic sites, where the monodentate carbonate product is formed, with increasing Al mole % in the MMO. This detailed understanding of the various basic Mg-O sites presents in the MMO material, and the formation of the carbonate, bidentate carbonate and bicarbonate chemisorbed species yields new insight into the mechanism of CO2 adsorption at 200 °C which can further aid in the design and capture capacity optimization of the materials.

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File name Size Description
51.6 MiB Initial structures, relaxed structures, Gaussian output files (for NMR calculations and geometry optimization), and submission scripts.
924 Bytes File describing the content of the mmo_data.zip archive


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External references

Journal reference (Paper in which the results are discussed)
A. Lund, M. Gudiyor, A.Y. Song, K.M. Jablonka, C. Ireland, L. A. Cheah, B. Smit, S. Garcia, J. Reimer, Characterization of Chemisorbed Species and Active Adsorption Sites in Mg-Al Mixed Metal Oxides for High Temperature CO2 Capture, submitted.


DFT EPFL MARVEL Carbon capture NMR

Version history:

2021.129 (version v1) [This version] Aug 09, 2021 DOI10.24435/materialscloud:ba-jz