The main goal of the project is identification and design of new aluminum alloys for on-board hydrogen production. Theoretical part will focus on study of corrosion properties of aluminum alloys, the influence of alloying elements on electrochemical stability of alloy surface will be evaluated. By methods of quantum chemistry (periodic DFT) we will study the electrode potential shift in alloys relative to pure metal. We will evaluate segregation energies of alloying elements, adsorption energies on alloys surfaces with respect to doping element. The impact of surface coverage of doping element on corrosion properties will be investigated. Based on the results of simulations, binary and ternary aluminum alloys suitable for hydrogen production will be designed.
