Theoretical analysis of the adsorption of Ammonia-Borane and their dehydrogenation products on the (001) surface of TiC and ZrC

摘要: Abstract The adsorption of ammonia–borane (AB) over the (001) surface TiC and ZrC, has been studied systematically by means periodic-boundary density functional calculations using slab models. We present evidence that a with an appreciable degree polarity such as those used in this research, can simultaneously activate N-H B-H bonds AB molecule its dimer AB-AB. is highly activated both supports, are stretched long enough to release one or two hydrogens. Additionally, bond distance B-N shortened 0.04 0.06 A ZrC supports respectively, which results strengthening bond, what seems convenient avoid unwanted by-products (NH3, BH3, etc.). A systematic study for BH2NH2, isoelectronic ethylene, was also done. leads major elongation respect calculated value gas phase (0.17 0.18 A respectively). Both molecule, biggest impact being on BH2 fragment. On other hand, migration hydrogen atoms thermodynamically favorable process. H prefers bonding C, agreement studies dissociative H2 metallic carbides. Nevertheless, we show readily forms when sit transition metal surface. basis theoretical study, proposed potential catalysts dehydrogenation ammonia–borane.