Catalytic Dehydrogenation of Ammonia Borane Mediated by a Pt(0)/Borane Frustrated Lewis Pair: Theoretical Design

Abstract

A new efficient metal-based frustrated Lewis pair constructed by (P t Bu 3) 2 Pt and B(C 6 F 5) 3 was designed through density functional theory calculations for the catalytic dehydrogenation of ammonia borane (AB). The reaction was composed by the successive dehydrogenation of AB and H 2 liberation, which occurs through the cooperative functions of the Pt(0) center and the B(C 6 F 5) 3 moiety. Two equivalents of H 2 were predicted to be liberated from each AB molecule. The generation of the second H2 is the rate-determining step, with a Gibbs energy barrier and reaction energy of 27.4 and 12.8 kcal/mol, respectively.

In situ morphology transformation and oxygen vacancy-engineering to upgrade Pd-catalyzed hydrogen production with unprecedented activity and durability

“…Noble metals (e.g., Ru, [17][18][19][20][21][22][23] Rh, [24][25][26][27][28][29] and Pt [30][31][32][33][34][35] ) have been investigated as catalysts for AB hydrolysis. Especially, Pd has been focused on by many researchers and has been extensively studied in industry relevant fields.…”

Efficient Near-Infrared-Activated Photocatalytic Hydrogen Evolution from Ammonia Borane with Core-Shell Upconversion-Semiconductor Hybrid Nanostructures

“…Instead, ammonia borane (AB) was identified as a promising alternative, 2 of 13 by virtue of its remarkable gravimetric hydrogen storage capacity of 19.5 wt % and high stability in solid state at ambient temperature [11,12]. The catalytic decomposition of ammonia borane to produce hydrogen has drawn much attention in recent years [13][14][15][16][17][18][19][20][21][22][23][24][25]. Although various approaches were used to release hydrogen from AB over the years [26][27][28][29][30][31][32][33][34][35][36][37], there has been little that allows the claim of a practical application, due to the harsh conditions, such as high temperature during thermolysis and slow kinetics of dehydrogenation.…”