caa a22 4500 463215362 CHVBK 20180405153154.0 cr unu---uuuuu 170326e20070601xx s 000 0 eng 10.1007/s00339-007-3964-2 doi (NATIONALLICENCE)springer-10.1007/s00339-007-3964-2 Alkali-induced effects on metal substrates and coadsorbed molecules [Elektronische Daten] [T.S. Rahman, S. Stolbov, F. Mehmood] We present results of ab initio electronic structure calculations based on density functional theory which show in detail several effects of alkali adsorption on metal substrates and on molecules coadsorbed on the substrate. First, calculations of the isoelectronic reactivity index demonstrate a dramatic enhancement of the electronic polarizability of the metal substrate extending it several angstroms into the vacuum. This phenomenon is traceable to an unusual feature induced in the surface potential on alkali adsorption. The effect appears to be general and helps explain the observed substantial decrease in the vibrational frequency of molecules such as CO and O2 when co-adsorbed with alkalis on metal surfaces. Next, for the oxidation of CO on Pd(111), we illustrate the changes in the reaction pathway and activation energy barriers induced in the presence of coadsorbed K. Springer-Verlag, 2007 Rahman T.S. Department of Physics, University of Central Florida, 32816, Orlando, FL, USA aut Stolbov S. Department of Physics, University of Central Florida, 32816, Orlando, FL, USA aut Mehmood F. Department of Chemical Engineering, University of Wisconsin, 53706-1691, Madison, WI, USA aut Applied Physics A Springer-Verlag 87/3(2007-06-01), 367-374 0947-8396 87:3<367 2007 87 339 https://doi.org/10.1007/s00339-007-3964-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00339-007-3964-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Rahman T.S. Department of Physics, University of Central Florida, 32816, Orlando, FL, USA aut NATIONALLICENCE 700 1- Stolbov S. Department of Physics, University of Central Florida, 32816, Orlando, FL, USA aut NATIONALLICENCE 700 1- Mehmood F. Department of Chemical Engineering, University of Wisconsin, 53706-1691, Madison, WI, USA aut NATIONALLICENCE 773 0- Applied Physics A Springer-Verlag 87/3(2007-06-01), 367-374 0947-8396 87:3<367 2007 87 339 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer