Thermodynamic stability of graphene hydrides increases in an approximately linear way with the numbers of π-bonds they contain. Thus, π-bond maximization is the primary driving force for hydrogen addition reactions of graphene. The previously reported thermal preference of sp(2)/sp(3)-phase separation of graphene hydrides is a straightforward effect of π-bond maximization. Although not well app...

Ammonia is the feedstock for nitrogen fertilizers and a potential carbon-free energy carrier; however, its production highly intensive. Conventional heterogeneous catalysts based on metallic iron or ruthenium mediate dinitrogen dissociation hydrogenation through relatively energy-expensive pathway. Here we report ternary complex hydrides Li4RuH6 Ba2RuH6 as an alternative class of catalysts, com...

The effective interatomic pair potentials for Ti, Zr, Hf, V, Nb, Ta and their hydrides are obtained by inverting the ab initio cohesive energy curves based on the lattice inversion method, and then the inverted pair potentials are used to calculate the mechanical and thermal properties of these hydrides.  2002 Published by Elsevier Science B.V.

Nanomaterials are beginning to play an essential role in addressing the challenges associated with hydrogen production and storage. The outstanding physicochemical properties of nanomaterials suggest their applications almost all technological breakthroughs ranging from catalysis, metal-organic framework, complex hydrides, etc. This study outlines (considering both thermochemical, biological, w...

The goal of this project was to develop a high-density hydrogen storage system based on ammonia borane (AB) complex. Due to their high hydrogen capacity, AB hydrides have been employed as disposable hydrogen (H2) sources for fuel cell applications. The objectives of this project were to 1) identify viable amine-borane (AB) complexes for hydrogen storage at ambient conditions, and 2) develop a c...