Theoretical Investigation Of Coverage Effects Of CO Adsorption On Cu(100) Surface

M. Oluş ÖZBEK

doi:https://doi.org/10.16984/saufenbilder.795798

Article Details

Theoretical Investigation Of Coverage Effects Of CO Adsorption On Cu(100) Surface

Authors:

M. Oluş ÖZBEK

Main Topics:

Chemical engineering

Journal:

Sakarya University Journal of Science 2021 Vol.25 Issue 2, pp.297-307

Document Type:

Article

Publication Date:

4/2021

Document Language:

English

Document ID (Org No.):

2000556334

DOI:

https://doi.org/10.16984/saufenbilder.795798

Abstract:

 

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.

Article Details

Theoretical Investigation Of Coverage Effects Of CO Adsorption On Cu(100) Surface

Authors: M. Oluş ÖZBEK

Main Topics: Chemical engineering

Journal: Sakarya University Journal of Science 2021 Vol.25 Issue 2, pp.297-307

Document Type: Article

Publication Date: 4/2021

Document Language: English

Document ID (Org No.): 2000556334

DOI: https://doi.org/10.16984/saufenbilder.795798

Issues

Authors:

M. Oluş ÖZBEK

Main Topics:

Chemical engineering

Journal:

Sakarya University Journal of Science 2021 Vol.25 Issue 2, pp.297-307

Document Type:

Article

Publication Date:

4/2021

Document Language:

English

Document ID (Org No.):

2000556334

DOI:

https://doi.org/10.16984/saufenbilder.795798