2026-06-03T19:48:27Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:905 2021-08-09T12:16:24Z openaire_data community-mcarchive

Jablonka, Kevin Maik Smit, Berend Garcia, Susana Reimer, Jeffrey Lund, Alicia Gudiyor, Manohara Song, Ah-Young Jablonka, Kevin Maik Ireland, Christopher Cheah, Li Anne Smit, Berend Garcia, Susana Reimer, Jeffrey 2021-08-09 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. application/zip text/plain text/markdown https://doi.org/10.24435/materialscloud:ba-jz oai:materialscloud.org:905 mcid:2021.129 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:59-sm info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode DFT EPFL MARVEL Carbon capture NMR Characterization of chemisorbed species and active adsorption sites in Mg-Al mixed metal oxides for high temperature CO2 capture info:eu-repo/semantics/other