We have investigated the adsorption of 9 different adatoms on the (111) and (100) surfaces of
Iridium (Ir) using first principles density functional theory. The study explores surface functionalization
of Ir which would provide important information for further study towards investigating its
functionality in catalysis and other surface applications. The adsorption energy, stable geometry,
density of states and magnetic moment are the physical quantities of our interest. Strong hybridization
between the adsorbates and the substrate electronic states revealed to impact the adsorption,
while the magnetic moment of the adsorbates found to be suppressed. In general, stronger binding
is observed on the (100) surface.