Physics – Condensed Matter – Materials Science
Scientific paper
2001-12-07
Physics
Condensed Matter
Materials Science
Scientific paper
10.1063/1.1488596
CO adsorption on the Pt(111) surface is studied using first-principles methods. As found in a recent study [Feibelman, et al., J. Phys. Chem. B 105, 4018 (2001)], we find the preferred adsorption site within density functional theory to be the hollow site, whereas experimentally it is found that the top site is preferred. The influence of pseudopotential and exchange-correlation functional error on the CO binding energy and site preference was carefully investigated. We also compare the site preference energy of CO on Pt(111) with the reaction energy of formaldehyde formation from H$_2$ and CO. We show that the discrepancies between the experimental and theoretical results are due to the generalized gradient approximation (GGA) treating different bond orders with varying accuracy. As a result, GGA results will contain significant error whenever bonds of different bond order are broken and formed.
Grinberg Ilya
Rappe Andrew M.
Yourdshahyan Yashar
No associations
LandOfFree
CO on Pt(111) puzzle; A possible solution does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with CO on Pt(111) puzzle; A possible solution, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and CO on Pt(111) puzzle; A possible solution will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-325926