Research highlight: How can the PtPd-based high-entropy alloy triumphs conventional TWC catalyst during the NO reduction? A Density Functional Theory Study – High-performance Computing Unit (CECC-HCU)

This work designed high-entropy alloy catalyst for NO reduction reaction.

– The HEA(100) surface shows high efficiency as a promising catalyst for the NO reduction reaction, particularly in terms of capturing NO.
– Direct NO dissociation is the most dominant pathway on both Pt(100) and HEA(100) surfaces, whereby HNO and NOH pathways are suppressed on HEA(100).
– HEA(100) can prevent the N₂O hazardous gas.
– HEA(100) exhibits efficient fast forward reaction rates at low temperatures but less favorable performance at high temperatures.
– HEA(100) has attractive potential utilized as an alternative TWC catalyst substituting conventional catalyst for passive NH₃-SCR.

Read this research article: https://doi.org/10.1002/adts.202300616