This work investigates the CO adsorption on the metallic Cu(100) surface using periodic DFT computations. CO adsorption was studied at varying coverages from 1/16 ML to 1/1 ML for a combination of adsorption positions (4-fold, bridge and top). The results showed that adsorption energies are coverage dependent, however, not enough to identify the adsorption site and coverage. However, C-O stretching frequencies are almost unique for studied coverage and adsorption positions. CO adsorption energy changes between -250 kJ/mol to +21 kJ/mol; similarly, the vibrations’ range in the 1702 cm-1 to 2110 cm-1 interval, within the studied coverage and adsorption positions. Nevertheless, under the saturation coverage (θCO ≈ 0.55ML) the preferable adsorption site is the on-top position identified with a C-O stretching frequency around ~2100 cm-1 and with ~117 kJ/mol adsorption energy.
Primary Language | English |
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Subjects | Chemical Engineering |
Journal Section | Research Articles |
Authors | |
Publication Date | April 15, 2021 |
Submission Date | September 16, 2020 |
Acceptance Date | January 18, 2021 |
Published in Issue | Year 2021 |
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.