Pentazole (N5H) as a possible catalyst for CO2 activation: Density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies

Abstract The alarming increase in the atmospheric CO 2 concentration is a matter of great concern today. Enormous attention has been devoted to search the novel and innovative approaches to recycle the CO 2 evolved from the industries into useful chemicals. However, the thermodynamic stability of CO 2 molecule imposes a great challenge in utilizing it as a raw material in chemical reactions. In the present investigation, an attempt has been made to scrutinize pentazole (N 5 H) as an effective catalyst for the CO 2 activation. The fixation reaction of CO 2 with ethylene oxide (oxirane) was chosen to be the prototypal model. Both the density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) studies explicitly suggest pentazole to be a promising catalyst for the activation of CO 2 molecule. The energy required for the CO 2 activation was found to be 35.6 kcal/mol. Also, the proton transfer step is found to be the key step in the reaction. Based on the prototypal reaction, the coupling reaction of CO 2 with aziridine, propylene oxide and styrene oxide was also investigated.