Towards improved understanding of High Entropy Alloys for Ammonia Production
Title: Towards improved understanding of High Entropy Alloys for Ammonia Production
SNIC Project: SNIC 2021/5-282
Project Type: SNIC Medium Compute
Principal Investigator: Tomas Edvinsson <>
Affiliation: Uppsala universitet
Duration: 2021-06-01 – 2022-06-01
Classification: 10304 10407 20304


The main goal of this project is to develop and employ an efficient protocol to computationally design state-of-art catalysts for electrochemical ammonia production via a green carbon–neutral energy cycle. Ammonia (NH3) is essential to the global economy as a fertilizer feedstock and industrial chemical. Moreover, ammonia emerges as a potential energy vector that benefits from its high hydrogen content and easy liquefaction. Currently, ammonia is industrially produced via Haber-Bosch processes demanding a large amount of energy - breaking the N2 triple bonds - as well as releasing CO2 to the atmosphere and, thus, aggravating the greenhouse effect. One strategy to circumvent such issue producing eco-friendly NH3 is to use an electrochemical process to reduce N2 into NH3 instead of the Haber-Bosch process. 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 catalytic materials with several different types of active sites – high entropy alloy (HEA), since they are expected to promote various reaction intermediates (the selection of the proper catalysts is one of the main challenges to reach the main goal of the project).