TY - JOUR
T1 - Destabilization of adsorbed CO on the Pd(1 1 1) surface by subsurface carbon
T2 - Density functional studies
AU - Lim, Kok Hwa
AU - Neyman, Konstantin M.
AU - Rösch, Notker
N1 - Funding Information:
K.H.L. is grateful to Deutscher Akademischer Austauschdienst (DAAD) for a fellowship. This work was supported by Deutsche Forschungsgemeinschaft and Fonds der Chemischen Industrie (Germany), the Spanish Ministry of Education and Science (Grants CTQ2005-08459-CO2-01, UNBA05-33-001) and by the Generalitat de Catalunya (2005SGR-00697).
PY - 2006/12/4
Y1 - 2006/12/4
N2 - We employed periodic density functional slab model calculations and CO as probe molecule to examine the adsorption propensity of various sites of a Pd(1 1 1) substrate near subsurface carbon atoms. On all sites studied, CO adsorption is weakened compared to a clean Pd(1 1 1) surface. That destabilization, ∼50% at fcc sites directly above interstitial carbon and slowly decreasing at more distant hollow sites, is at variance with the conclusion recently derived from STM experiments, that subsurface impurities on Pd(1 1 1), tentatively assigned as interstitial atomic carbon species, are able to stabilize CO at nearby fcc adsorption sites.
AB - We employed periodic density functional slab model calculations and CO as probe molecule to examine the adsorption propensity of various sites of a Pd(1 1 1) substrate near subsurface carbon atoms. On all sites studied, CO adsorption is weakened compared to a clean Pd(1 1 1) surface. That destabilization, ∼50% at fcc sites directly above interstitial carbon and slowly decreasing at more distant hollow sites, is at variance with the conclusion recently derived from STM experiments, that subsurface impurities on Pd(1 1 1), tentatively assigned as interstitial atomic carbon species, are able to stabilize CO at nearby fcc adsorption sites.
UR - http://www.scopus.com/inward/record.url?scp=33750948831&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2006.10.034
DO - 10.1016/j.cplett.2006.10.034
M3 - Article
AN - SCOPUS:33750948831
SN - 0009-2614
VL - 432
SP - 184
EP - 189
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -