Service interruption on Monday 11 July from 12:30 to 13:00: all the sites of the CCSD (HAL, EpiSciences, SciencesConf, AureHAL) will be inaccessible (network hardware connection).
Skip to Main content Skip to Navigation
Journal articles

Effects of Surface Orientations of Cr2O3 on CO2 Adsorption: a DFT approach

Abstract : In the context of corrosion of stainless steel being in contact with supercritical CO 2 , during the transportation step of CO 2 sequestration process, we have studied the adsorption of CO 2 molecule on different Cr 2 O 3 surfaces terminations: (), (̅) and (̅ using density functional calculations. Upon CO 2 adsorption, the formation of physisorbed and chemisorbed species are found to be dependent on different surface terminations. The analyses of the optimized geometrical parameters, vibrational frequencies and atomic charges revealed the formation of a carboxylate species and a carbonate on O layer terminated-(, (̅ and a carbonate species on Cr layer-(̅) facets, respectively. The chemical bonding analysis depicts the formation of a covalent bond between the carbon and surface oxygen (O s) atom and between the oxygen atom of the CO 2 molecule and Cr atom. Additionally, the electron density distributions (calculated from Bader's theory) show a net electron transfer from the surface to the CO 2 molecule, turning the latter into an ionic species. The calculated adsorption energies and CO s vibrational frequencies are in good agreement with the available experimental data and emphasize the formation of carbonates for non-(surface termination.
Document type :
Journal articles
Complete list of metadata

Cited literature [41 references]  Display  Hide  Download

https://hal-ifp.archives-ouvertes.fr/hal-02953984
Contributor : Catherine Belli Connect in order to contact the contributor
Submitted on : Wednesday, September 30, 2020 - 3:58:28 PM
Last modification on : Wednesday, November 17, 2021 - 12:32:43 PM
Long-term archiving on: : Monday, January 4, 2021 - 8:43:56 AM

File

Effects of Surface Orientation...
Files produced by the author(s)

Identifiers

Collections

Citation

Anand Kumar, Francois Ropital, Theodorus de Bruin, Boubakar Diawara. Effects of Surface Orientations of Cr2O3 on CO2 Adsorption: a DFT approach. Applied Surface Science, Elsevier, 2020, 25, pp.147127. ⟨10.1016/j.apsusc.2020.147127⟩. ⟨hal-02953984⟩

Share

Metrics

Record views

57

Files downloads

4