The main goal of this project is to develop and employ an efficient protocol to computationally design state-of-art catalysts surfaces. Our investigation group at Uppsala Universality (PI: Tomas Edvinsson) has received financial support from the European Union through the European Union’s Horizon 2020 research and innovation programme H2020-LC-SC3-2020-RES-RIA – TELEGRAM project. The project goal is to demonstrate, at the laboratory scale level and via atomistic calculations, a complete green ammonia carbon–neutral energy cycle, based on electrochemical processes, enabling the usage of ammonia as a green fuel. TELEGRAM targets state-of-art multi-component and complex catalytic materials. The focus will be on surface properties of high entropy alloy (HEA), since they are expected to provide tuning of various reaction intermediates (identification of the most optimum catalyst surface is one of the main challenges to reach the main goal of the project). In a neighbouring project, the group investigate electronic and vibrational effects in 3D/2D materials and the delicate surface nature with theoretical methods with funding from VR and the Swedish Energy Agency.