Ab Initio Calculation of BN Generation from Boron and Nitrogen Oxides

Boron Nitride (BN) is one of the products produced in the burning of boron‐containing propellant. A possible reaction mechanism for the reactions of boron and nitrogen oxides (NO, NO 2 , N 2 O) has been studied using the G2MP2 method. The BN product can be formed in the reactions of B( 4 P) with NO, NO 2 and N 2 O. Among these three reactions, B( 4 P)+NO 2 and B( 4 P)+N 2 O are 181.42 kJ/mol and 160.92 kJ/mol more‐exothermic than the B( 4 P)+NO reaction. The barrier heights from intermediates to transition states are 64.85 kJ/mol and 111.75 kJ/mol for B( 4 P)+NO 2 and B( 4 P)+N 2 O, respectively. However, in the reaction B( 4 P)+NO , the transition from intermediate to product (IM3→BN+O) is very endothermic by 420.70 kJ/mol. So B( 4 P)+ N 2 O→BN+NO and B( 4 P)+NO 2 →BN+O 2 are more likely reactions to generate BN than B( 4 P)+NO→BN+O.