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International Journal of Chemical Engineering
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International Journal of Chemical Engineering
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2022
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Article
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Tab 1
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Research Article
Interaction Study of Oxygen and Iron-Sulfur Clusters Based on the Density Functional Theory
Table 1
Mulliken atomic population values of O atoms before and after adsorption.
Figure
Before adsorption
After adsorption
O1
O2
O1
O2
A
0
0
−0.18
−0.17
B
0
0
−0.17
−0.11
C
0
0
−0.06
−0.08
d
0
0
−0.05
−0.06
e
0
0
−0.06
−0.05
f
0
0
−0.17
−0.10