Molecular Dynamic Simulation of Ni-Al Alloy-HO Reactions Using the ReaxFF Reactive Force Field.

Hydrogen as clean energy can effectively solve the problems of fossil energy shortage and environmental pollution. However, traditional methods of H production are generally lacking in application value. The procedure for manufacturing H by a reaction between active metals and HO has received wide attention due to its high efficiency. Profound insights into the mechanism and influencing factors of H production from active metals are insufficient. The ReaxFF reaction force field module of the Amsterdam Modeling Suite (AMS) is applied in this paper to simulate the reaction of Ni-Al alloys with HO. It reveals the reaction route of H production at the atomic level. The calculation results show that Al is the most critical active site. Moreover, the H production capacity of the alloy varies with the crystal structure and atomic ratio. The H production rate decreases due to the influence of the water solvation layer and surface coverage. Oxygen reduces the H production capacity because oxygen reduces the active sites for HO adsorption by forming a stable oxide layer with Al.