Strain Controlling Catalytic Efficiency …
21
Fig. 13 Location of bond distances where the excess oxygen atom will penetrate in intermediate
A with 8% Fe doping. Created with VESTA
Table 19 Atomic magnetization on the Fe active site for all reaction intermediates at different Fe
contents
8% Fe
Intermediate
A
B
C
D
Fe-active site
3.603
2.958
3.79
3.419
25% Fe
Intermediate
A
B
C
D
Fe-active site
3.595
4.225
3.715
3.414
33% Fe
Intermediate
A
B
C
D
Fe-active site
4.067
3.605
3.793
3.337
42% Fe
Intermediate
A
B
C
D
Fe-active site
3.587
2.997
3.793
3.378