Ru-containing high-entropy alloys catalysts for optimal oxygen evolution via multimetallic electronic synergy engineering

The expensive material costs of precious metals long limit their use as catalysts. The development of High-Entropy Alloy (HEA) materials provides a feasible approach to combine high performance and lower cost. Therefore, Ru-containing HEA nanoparticles are synthesized on carbon nanofibers. Among them, Ru 0.2 @CNFs reveals the best catalytic oxygen evolution reaction (OER) performance and extraordinary stability for the 1000th cycle. Moreover, the Ru-containing multimetallic catalyst models are calculated based on crystal information obtained from X-ray diffraction result. The great electrocatalytic potential of the Ru 0.2 <1   1   1> crystal face is indicated by the density of states and d-band center, which might benefit from the stronger atomic interaction caused by high-entropy mixing. The largest configuration entropy of Ru 0.2 HEA (1.58 R ) gives a reasonable explanation for its remarkable stability in OER electrocatalysis. In addition, the similar adsorption energies of *OH demonstrate the abundant active sites on the surface of RuFeCoNiCu HEA. As a result, the high-entropy material Ru 0.2 @CNFs can provide potential nanocatalysts with reduced noble metal loading for practical applications. Besides, significant insights for performance prediction in other high-entropy materials are given by the modeling and calculations of HEAs.