Investigating Periodic Table Interpolation for the Rational Design of Nanoalloy Catalysts for Green Hydrogen Production from Ammonia Decomposition

Developing highly active catalysts for the decomposition of ammonia to produce hydrogen is an important goal in the context of renewable energy. Allied with this is a need for identification strategies to efficiently design novel catalysts integral to ensuring rapid progress in this research field. We investigated the efficacy of N–binding energy and periodic table interpolation to predict active bimetallic nanoparticle catalysts. Supported iron-platinum and iron-palladium were identified and experimentally shown to be more active than their monometallic analogues. Atomic resolution electron microscopy indicated that the most active catalyst (5 wt% Fe 80 Pt 20 /γ-Al 2 O 3 ) was principally formed of alloyed nanoparticles. It restructured during testing, yet no activity loss was noted at 20 h time-on-line. While these findings show that periodic table interpolation may be a viable tool for identifying active combinations of metals, the activity of the catalysts in the current work were not able to outperform the Ru/Al 2 O 3 benchmark. Further catalyst optimization or refinement of reaction descriptors may facilitate the development of catalysts with higher intrinsic activity than the current state-of-the-art catalysts. Graphical Abstract