Molecular Dynamic Simulation of Ni–Al Alloy–H(2)O Reactions Using the ReaxFF Reactive Force Field

[Image: see text] Hydrogen as clean energy can effectively solve the problems of fossil energy shortage and environmental pollution. However, traditional methods of H(2) production are generally lacking in application value. The procedure for manufacturing H(2) by a reaction between active metals and H(2)O has received wide attention due to its high efficiency. Profound insights into the mechanism and influencing factors of H(2) 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 H(2)O. It reveals the reaction route of H(2) production at the atomic level. The calculation results show that Al is the most critical active site. Moreover, the H(2) production capacity of the alloy varies with the crystal structure and atomic ratio. The H(2) production rate decreases due to the influence of the water solvation layer and surface coverage. Oxygen reduces the H(2) production capacity because oxygen reduces the active sites for H(2)O adsorption by forming a stable oxide layer with Al.