Fujitsu and Atmonia use HPC and AI to help achieve carbon neutrality

Fujitsu and Atmonia ehf., an Icelandic start-up firm creating a sustainable ammonia production method, today announced a partnership research agreement to expedite catalyst development for clean ammonia production using HPC and AI technology.

In the quest to reach carbon neutrality, ammonia is a viable energy source that emits no CO2 when burned and is easier to transport than hydrogen. The two businesses will use HPC and AI to accelerate the selection and optimization of new catalytic materials for sustainable ammonia production.

The two firms hope to build a clean ammonia production process for power generation and hydrogen energy, as well as contribute to the discovery of novel materials for a carbon-free future.

Background and Issues

Ammonia is a possible alternative to fossil fuels, and ammonia-powered engines are now available. However, enormous amounts of CO2 are emitted during industrial procedures to create it. The Haber-Bosch process currently used in industrial ammonia production uses hydrogen from fossil fuels. It is feasible to employ electrolyzed water to generate hydrogen in industrial processes. The Haber-Bosch process requires a constant supply of hydrogen to keep the downstream processes running, which in turn demands a constant supply of electricity.

To remedy this, Atmonia has been researching new ways to create ammonia using only water, atmospheric nitrogen, and clean electricity. Atmonia wants to broaden and improve its research on ammonia catalysts by simulating chemical reactions using quantum chemical computations.

Plan of the joint study

By combining HPC and AI technologies from Fujitsu with ammonia production data from Atmonia, the two businesses will be able to perform high-speed quantum chemistry simulations of various catalyst types. The research will focus on developing novel materials discovery tools that help speed up the process of selecting catalytic materials and optimizing surface architectures.

The two companies hope to promote a carbon-free next-generation energy transporter that will help them achieve carbon neutrality.

  1. April 13, 2022-March 31, 2023
  2. Responsibilities of both firms:


  • Develop HPC technology for quantum chemistry simulation to find novel catalysts.
  • Develop AI technique to uncover new materials and ammonia catalyst possibilities.


  • Provide information on catalyst options and reaction conditions for the nitrogen reduction reaction.
  • Provide ways for analyzing catalyst searches, interpreting results, and selecting simulation methodologies.
  • Verification and evaluation of novel material discovery technique.


In addition to establishing a clean ammonia production process, the two firms will promote efficient ways for the discovery of novel materials with the ultimate goal of contributing to efforts to attain zero carbon emissions.

Fujitsu will use AI technology and Materials Informatics principles to help companies develop innovative materials.

Nedim Husomanovic

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