Theoretical study of ammonia decomposition mechanism on RuNi bimetallic catalysts using density functional theory

Hydrogen generation via ammonia decomposition is a highly promising method. Density functional theory (DFT) calculations were performed to explore the adsorption and decomposition of NH₃ on various sub layer Ru doped Ni(100) surfaces. It was found that the doping of Ru atoms reduces the total potential energy of the ammonia decomposition process and improves the catalytic activity. In terms of the energy barrier, the doping of Ru atoms is more conducive to the activation of the N−H bond in NH₂. Moreover, we investigated the effect of specific surface area and surface coverage on catalytic activity. It was found that reasonable specific surface area and modulation of N coverage both optimize the activity of the catalysts.