Modelling the energy of a reaction
The production of hydrogen gas as an renewable energy source through the means of carbon clean requires an initial energy cost which can be reduced by the use of catalysts.
Unfortunately, the best catalysts are expensive.
Cheaper alternatives are required for large scale production with the problem of trying to mimic the same effect through alloys or reach an cost effective point. Using Nickel as a base metal for the alloys to be modelled using computational means to simulate the energy of the structure and the energy of the reaction occurring on the surface.
The simulation models the energy values which are then used to find the actual energy required for reaction and the ability of the catalyst into a model to be compared in performance to other catalysts which can be used as reference in future research in the topic.
Future energy and resources
Chemical Engineering and Advanced Materials