TY - JOUR
T1 - Halide adsorption on close-packed metal electrodes
AU - Roman, Tanglaw
AU - Gossenberger, Florian
AU - Forster-Tonigold, Katrin
AU - Groß, Axel
PY - 2014/7/21
Y1 - 2014/7/21
N2 - Two mechanisms have been cited as the reason for unexpected work function decrease upon adsorption of electronegative adatoms: electron spillout depletion [Michaelides et al., Phys. Rev. Lett., 2003, 90, 246103] and polarization of the adatom [Roman et al., Phys. Rev. Lett., 2013, 110, 156804]. We attempt to bridge the two pictures in this work. Work function changes due to the adsorption of halides on (111) surfaces of fcc metals (Ca, Sr, Ni, Pd, Pt, Cu, Ag, Au, Al and Pb) were studied using periodic density functional theory. The two mechanisms were found to be clearly independent of each other because of the opposite factors that lead to the work function decrease, and are therefore easy to distinguish. A more general picture of interpreting bond ionicity based on observed work function changes is discussed. This journal is
AB - Two mechanisms have been cited as the reason for unexpected work function decrease upon adsorption of electronegative adatoms: electron spillout depletion [Michaelides et al., Phys. Rev. Lett., 2003, 90, 246103] and polarization of the adatom [Roman et al., Phys. Rev. Lett., 2013, 110, 156804]. We attempt to bridge the two pictures in this work. Work function changes due to the adsorption of halides on (111) surfaces of fcc metals (Ca, Sr, Ni, Pd, Pt, Cu, Ag, Au, Al and Pb) were studied using periodic density functional theory. The two mechanisms were found to be clearly independent of each other because of the opposite factors that lead to the work function decrease, and are therefore easy to distinguish. A more general picture of interpreting bond ionicity based on observed work function changes is discussed. This journal is
UR - http://www.scopus.com/inward/record.url?scp=84902682553&partnerID=8YFLogxK
U2 - 10.1039/c4cp00237g
DO - 10.1039/c4cp00237g
M3 - Article
AN - SCOPUS:84902682553
VL - 16
SP - 13630
EP - 13634
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 27
ER -