Hydrogen generation of ammonia borane hydrolysis catalyzed by Fe22@Co58 core-shell structure

Abstract

In this paper, the process of ammonia borane (AB) hydrolysis generate H2 on the transition metal Fe@Co core-shell structure has been obtained. According to the different roles played by H2O molecules and the number of H2O molecules involved, there are three schemes of reaction paths. Route I does not involve the dissociation of H2O molecules and all H atoms come from AB. Moreover, the H2O molecule has no effect on the breaking of the BH bond or the NH bond. The reaction absorbs more heat during the formation of the second and third H2 molecules. Route II includes the dissociation of H2O molecules and the cleavage of BH or NH bonds, respectively, and the reaction shows a slight exotherm. Route III started from the break of the BN bond and obtained 3H2 molecules through the participation of different numbers of H2O molecules. After multiple comparative analyses, the optimal hydrolysis reaction path has been obtained, and the reaction process can proceed spontaneously at room temperature.