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

摘要

Heptafluoroisobutyronitrile (C3F7CN) is a promising substitution for replacing SF6 in gas insulated equipment. However, exploitation of effective adsorbent for C3F7CN 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 C3F7CN and its decomposition components on the surface of γ-Al2O3 was investigated. The results indicate that, the adsorption effect of γ-Al2O3 to C3F7CN, C2F5CN and CF3CN is very strong. As a result, the γ-Al2O3 may not be suitable for adsorbent in C3F7CN based gas insulated equipment, but it may have broad prospects as adsorbent for recycle, storage and cyclic utilization of C3F7CN, and for adsorption of compocyano-group or C=C double bond.