The reaction mechanisms of the RuH+ with the NH3 and H2O molecules have been investigated by the density functional theory in conjunction with B3LYP/6-311++G(3df,2p) method. The species involved Ru metal will be optimized by additional SDD basis set in the whole system. Pertinent aspects of the profiles of potential-energy surfaces (PES) calculated at the level B3LYP/6-311++G(3df,2p) are shown herein. Our calculated results indicate that the favorable pathways for the formation of specific isomers of two HRu+-NH3 and HRu+-H2O complexes. Formations of RuNH2+ + H2 (P2) and RuOH+ + H2 (P3) are also favorable, although these two pathways involve little activation energy. These results are recommended for combustion modeling applications. At elevated temperatures, these resulted hydrogen atoms could be desorbed by further consecutive recombination to generate the final products of hydrogen gas. Our findings provide atomistic-level insight into the novel pathway for metal-assisted synthesis of new chemical energy source.
