Density Functional Theory Study of Heptafluoroisobutyronitrile and its Decompositions Adsorption on γ-Al2O3

Heptafluoroisobutyronitrile (C
3
F
7
CN) is a promising substitution for replacing SF
6
in gas insulated equipment. However, exploitation of effective adsorbent for C
3
F
7
CN and its decomposed product is necessary for gas recovery and recycle. In this study, using the first-principles study with density functional theory, the adsorption performance of C
3
F
7
CN and its decomposition components on the surface of γ-Al
2
O
3
was investigated. The results indicate that, the adsorption effect of γ-Al
2
O
3
to C
3
F
7
CN, C
2
F
5
CN and CF
3
CN is very strong. As a result, the γ-Al
2
O
3
may not be suitable for adsorbent in C
3
F
7
CN based gas insulated equipment, but it may have broad prospects as adsorbent for recycle, storage and cyclic utilization of C
3
F
7
CN, and for adsorption of compocyano-group or C=C double bond.