Tri-metallic AuPdIr nanoalloy towards efficient hydrogen generation from formic acid

Abstract

Formic acid (FA), as a safe and renewable hydrogen storage material, attracts extensive attention. Herein, an efficient catalyst Au0.35Pd0.5Ir0.15 nanoalloy supported on NH2-N-rGO has been successfully synthesized and applied for hydrogen generation from FA. It is found by density function theory (DFT) calculation that addition of Ir into AuPd alloy can change the initial adsorption configuration of HCOOH* and thus reduce the energy barrier of rate determining step (RDS) of FA dehydrogenation. As a result, Au0.35Pd0.5Ir0.15/NH2-N-rGO displays 100% conversion, 100% selectivity even after 150 days for FA dehydrogenation at 298 K, and the initial turnover frequency (TOF) can reach the recorded value (12781.2 h−1) without any additives. More interestingly, it is proved to be a universal method to design the effective catalysts for hydrogen generation from FA by the high activities of other tri-metallic alloys with addition of other high γ elements (such as Pt, Rh, and Ru).