Surface Properties of High Entropy Alloys and 3D/2D materials
The main goal of this project is to develop and employ an efficient protocol to computationally design state-of-art catalyst surfaces. 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. The project targets state-of-art multi-component and complex catalytic materials. The focus will be on the surface properties of high entropyalloy (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 primary goal of the project). In a neighboring project, the group investigate electronic and vibrational effects in 3D/2D materials and the delicate surface nature with theoretical methods.