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<p>NO<sub>x</sub> emissions from aircraft exhausts are a major source of air pollutants. Catalytic converters have been proposed as potential technologies to reduce NO<sub>x</sub> emissions but the high temperatures and rapid exhaust gas flows pose challenges to catalyst design. Ni-based alloys are routinely used for high-temperature applications and exhaust systems; however, standard alloys are insufficient to catalyze NO<sub>x</sub> reduction effectively. To assess whether alloying Ni with elements active for NO<sub>x</sub> chemistry can improve performance, we conduct a high-throughput screening study, leveraging Density Functional Theory (DFT) calculations across an expansive materials space. We complement this with microkinetic analyses to identify optimal descriptor spaces for catalyst design. We consider a series of Ni-based equi-compositional ternary alloys that include both temperature-resistant elements (Fe, Co, Cr) and catalytically active metals (Pt, Pd, Rh) for NO<sub>x</sub> reduction. These alloys are then evaluated according to their catalytic reactivity, high-temperature stability, and coking resistance. Through this in-silico high-throughput screening framework, we identify Ni-Co-Pd, Ni-Co-Pt, Ni-Fe-Pt and Ni-Cr-Pt as promising candidates that satisfy the performance criteria.</p>

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High-throughput design of catalytic materials for NOx reduction from aircraft emissions

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月9日

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  • Anshuman Goswami,
  • Frank Abild-Pedersen,
  • John W. Lawson,
  • Joakim Halldin Stenlid

摘要

NOx emissions from aircraft exhausts are a major source of air pollutants. Catalytic converters have been proposed as potential technologies to reduce NOx emissions but the high temperatures and rapid exhaust gas flows pose challenges to catalyst design. Ni-based alloys are routinely used for high-temperature applications and exhaust systems; however, standard alloys are insufficient to catalyze NOx reduction effectively. To assess whether alloying Ni with elements active for NOx chemistry can improve performance, we conduct a high-throughput screening study, leveraging Density Functional Theory (DFT) calculations across an expansive materials space. We complement this with microkinetic analyses to identify optimal descriptor spaces for catalyst design. We consider a series of Ni-based equi-compositional ternary alloys that include both temperature-resistant elements (Fe, Co, Cr) and catalytically active metals (Pt, Pd, Rh) for NOx reduction. These alloys are then evaluated according to their catalytic reactivity, high-temperature stability, and coking resistance. Through this in-silico high-throughput screening framework, we identify Ni-Co-Pd, Ni-Co-Pt, Ni-Fe-Pt and Ni-Cr-Pt as promising candidates that satisfy the performance criteria.