Density functional theory (DFT) calculations show the exothermic nature of surface reactions between fluorinated species from decomposition of perfluoropolyethyer (PFPE) and MgO and Mg(OH)2 surface structures. The obtained results provide more insight into particle surface reactions that may be exploited to increase reaction energy.

Islam Shancita, Neil G. Vaz, Guilherme D. Fernandes , Adelia J.A. Aquino, Daniel Tunega, Michelle L. Pantoya, “ Regulating magnesium combustion using surface chemistry and heating rate”. Combustion and Flame 226 (2021) 419–429