Ab Initio Calculation of BN Generation from Boron and Nitrogen Oxides

Abstract

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) þ NO 2 and B( 4 P) þ N 2 O are 181.42 kJ/mol and 160.92 kJ/mol more-exothermic than the B( 4 P) þ NO reaction. The barrier heights from intermediates to transition states are 64.85 kJ/mol and 111.75 kJ/mol for B( 4 P) þ NO 2 and B( 4 P) þ N 2 O, respectively. However, in the reaction B( 4 P) þ NO , the transition from intermediate to product (IM3 ! BN þ O) is very endothermic by 420.70 kJ/mol. So B( 4 P) þ N 2 O ! BN þ NO and B( 4 P) þ NO 2 ! BN þ O 2 are more likely reactions to generate BN than B( 4 P) þ NO ! BN þ O.

A quantum chemistry study: A new kind of boron nitrides

“…were generated experimentally by various methods [7][8][9][10][11][12][13][14][15] and studied systematically by high-level ab initio and density functional theory calculations. [16][17][18][19][20][21][22][23] Experimentally, linear BNN was first observed in 1992 by Andrews using pulsed laser evaporation 9 and also detected in 2003 by Vandenbosch's sputtering BN with Cs or Rb. 10 Theoretically, BNN has been studied by several high levels of theory.…”

Characterization of the BNNO Radical

“…In the past few decades, boron nitrides have attracted much attention since they have various technical applications in nuclear technology and in the semiconductor and steel industries, taking advantage of their mechanical, thermal, and electrical properties as well as their chemical inertness. , For the amount of energy stored in a given system or region of space per unit volume, or per unit mass, boron is well-known for its high energetic density, among many kinds of propellant additives . Therefore, boron has potential applications as an advanced fuel in propulsion systems .…”

“…As an important molecule in atmospheric chemistry, nitrous oxide (N 2 O) has also received considerable attention and interest. In the chemical industry, nitrous oxide is an effective oxidation agent. − Many experiments indicate that nitrous oxide is also important in the thermal decomposition of various propellants . N 2 O is often used as a catalytic species for burn-rate modification of nitramine propellants as well. , …”

“…Wang, Li, Zhang, Sheng, and Yu reported a theoretical study of boron nitride (BN) generated from the boron atom and several nitrogen oxides . BN is one of the products formed in the burning of a boron-containing propellant.…”

“…1,2 For the amount of energy stored in a given system or region of space per unit volume, or per unit mass, boron is wellknown for its high energetic density, among many kinds of propellant additives. 3 Therefore, boron has potential applications as an advanced fuel in propulsion systems. 4 During the burning of boron-containing propellants, some portions of boron are oxidized to boron oxide releasing a large amount of energy, while some boron nitride (BN) is formed.…”