9.4 Microscopic Catalytic Mechanism of Supported Palladium Clusters
151
Fig. 9.4 Spin magnetic moment and the nature of the polygons around the defected site
to 2.13 eV compared to 1.26 eV for the pristine graphene. This shows that even the
Stone-Wales defects bind Pd more strongly than the pristine graphene. The binding
energy is however considerably enhanced to 7.28 eV as the defect size increased to
6.7 Å as in DV(18). This is clearly seen in Fig. 9.5 that shows the binding energy of
the atom on different defect sizes.
As the large defect site can accommodate more Pd atoms, one can calculate the
binding energy of multiple anchored Pd n clusters to the defect. It was found that by
151
Fig. 9.4 Spin magnetic moment and the nature of the polygons around the defected site
to 2.13 eV compared to 1.26 eV for the pristine graphene. This shows that even the
Stone-Wales defects bind Pd more strongly than the pristine graphene. The binding
energy is however considerably enhanced to 7.28 eV as the defect size increased to
6.7 Å as in DV(18). This is clearly seen in Fig. 9.5 that shows the binding energy of
the atom on different defect sizes.
As the large defect site can accommodate more Pd atoms, one can calculate the
binding energy of multiple anchored Pd n clusters to the defect. It was found that by