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

NO x emissions from aircraft exhausts are a major source of air pollutants. Catalytic converters have been proposed as potential technologies to reduce NO x 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 x reduction effectively. To assess whether alloying Ni with elements active for NO x 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 x 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.