The goal of the "AmmoRef " project is to find new ways to recover pure hydrogen from ammonia. Indeed, there is still no technology for reforming ammonia that can be used on a large industrial scale. In the "AmmoRef " research network, therefore, the technological basis must be researched and developed to ensure an environmentally friendly, economical and safe solution for future energy supply. To this end, knowledge-based design of highly active catalysts that operate stably and economically without precious metals is essential. The "Atomistic Simulations" research line of the Italian Institute of Technology is collaborating with German experimental partners in order to investigate - by means of numerical simulations - the mechanism of ammonia decomposition on candidate catalysts, so as to enable rational design of new materials. This project is funded by the German Federal Ministry of Education and Research (BMBF) within the larger project of the development of new technologies for hydrogen transport (TransHyDE).