- Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
- Vol: 25 Issue: 2
- Theoretical Investigation Of Coverage Effects Of CO Adsorption On Cu(100) Surface
Theoretical Investigation Of Coverage Effects Of CO Adsorption On Cu(100) Surface
Authors : M. Oluş ÖZBEK
Pages : 297-307
Doi:10.16984/saufenbilder.795798
View : 10 | Download : 3
Publication Date : 2021-04-15
Article Type : Other
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.Keywords : DFT, Carbon monoxide, copper, adsoorption, vibration