Researchers at NTU are tapping HPC resources to derive a process for highly selective urea production in order to reduce carbon emissions.

Urea (CO(NH2)2) provides low-cost nitrogen and is a vital component in the fertiliser that is used in growing the crops that provide food for the world’s population. Urea is mainly synthesised using ammonia (NH3) with carbon dioxide (CO2).

The Haber–Bosch approach is still the current process that dominates the industrial production of NH3, of which approximately 80% is consumed to lay the foundation for urea synthesis. This process involves energy-intensive reactions operating under harsh conditions (100–200 bar and 400–500 °C), and accounts for more than 2% of global energy consumption. With the global drive towards reducing the dependence on fossil fuels and lowering environmental pollution, tremendous efforts have been diverted to the development of innovative routes that enable the synthesis of NH3 under milder conditions.

Joint research teams from the Nanyang Technological University (NTU) are working on a process for highly selective urea production using indium hydroxide (In(OH)3) through the electrochemical coupling of NO3− with CO2. With this catalyst, the {100} facets favour the direct C–N coupling by means of the reaction between *NO2 and *CO2 intermediates. In(OH)3 with single {100} facets (In(OH)3-S) could potentially produce an average urea yield of 533.1 μg h−1 mgcat.−1 at −0.6 V versus the conventional reversible hydrogen electrode (RHE) process, as well as the ultra-high FE process of 53.4%, with nitrogen selectivity (Nurea-selectivity) of 82.9% and carbon selectivity (Curea-selectivity) of ~100%.

“The team was able to leverage on NSCC’s highperformance computing (HPC) resources to perform the advanced, compute-intensive simulations that were a crucial part of the research project,” said Associate Professor Li Shuzhou, a long-time user of NSCC resources and overseer of the simulation work in this collaboration. “The supercomputing resource support highly accelerated our simulations and made it possible to publish this work in time.”

To find out more about the NSCC’s HPC resources and how you can tap on them, please contact [email protected].

NSCC NewsBytes May 2022

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