Article,
Density Functional Study of Benzene Adsorption on Pt(111)
J. Phys. Chem. B, (2002)
DOI: 10.1021/jp0201231
Abstract
The adsorption of benzene on Pt(111) was analyzed using first-principles
density functional theoretical cluster and periodic slab calculations.
The preferred adsorption site at low coverage is the bridge(30) site
with an adsorption energy of 117 kJ/mol. At the bridge(30) site,
two of the C pz orbitals are well aligned for overlap with the metal
dz2 and dyz orbitals, leading to a strong C-Pt bond and a strong
adsorption energy. The molecule's second important site is the hollow(0)
site with an adsorption energy of 75 kJ/mol. Comparing calculated
and experimental vibrational frequencies confirms the preference
for the bridge site at low coverage and also indicates that adsorption
at the hollow(0) site becomes preferred at higher coverage. Adsorption
at the hollow(30), the bridge(0) and at the atop sites was found
to be unfavorable.
