DOI: 10.1039/d6cp03133a ISSN: 1463-9076

DFT-based study of the Al 12 N 12 nanocage for sensing and capturing perfluorinated greenhouse gases

Syed Muhammad Ali Shah, Muhammad Usama Raza, Muhammad Waqas, Humaira Zulfiqar, Ijaz Ali

Density functional theory (DFT) was used to study the adsorption of environmentally harmful perfluorocarbon greenhouse gases (PFCs) CF 4 , C 2 F 6 and C 3 F 8 on clean and Mn-doped Al 12 N 12 nanocages.

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