The temperature influence on the reactivity of alkaline potassium hydroxide (KOH) solution on a heterometallic NiFe surface was investigated with the aid of ReaxFF potential is performed using reactive molecular dynamics (RMD) simulations, with a particular focus on H2 generation. In this study, the hydrogen generation in the presence of Ni-doped with transition metals such as Fe in the temperature range 500–1500 K through steam water electrolysis was investigated. The composition of the surface was systematically altered by the integration of the second metal (Fe) into the monometallic (Ni) surfaces. A series of well-dispersed and uniform NiFe heterometallic nanocrystals with a 50 % surface ratio were successfully prepared by size control as model catalysts. Systematic electrochemical assessments found that the reactivity of the alkaline hydrogen evolution reaction was strongly dependent on the temperature increase to achieve optimum efficiency. Hydrogen molecules are also the most formed species at all temperature. The alloy catalyst efficiency in H2 generation rate increases with temperature. Hence, this study highlights the significance of temperature in the process of steam-water electrolysis, an important step towards successful H2 formation as a clean energy source.

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