Multicomponent Alloy Catalyst PtRuRhMnCo/CNFs with Enhanced CO Poisoning Resistance for Hydrogenation of 1,4-Bis(Phenylethynyl)Benzene

Abstract In closed systems, hydrogen accumulation poses significant safety risks, necessitating the development of highly efficient hydrogen uptake materials. The PtRu/CNFs-catalyzed hydrogenation of 1,4-bis(phenylethynyl)benzene (DEB) shows promise; however, it is susceptible to deactivation by trace carbon monoxide (CO) poisoning. This study successfully synthesized a PtRuRhMnCo multicomponent alloy catalyst supported on carbon nanofibers (PtRuRhMnCo/CNFs) via a solvothermal method, yielding an average particle size of 1.87 nm and uniform distribution of the constituent metal elements. The incorporation of multicomponent alloys lowers the Pt d-band center, thereby weakening CO adsorption strength. After 10 h of reaction under 500 ppm of CO/H2, the alkynyl group conversion reached 87.3%, whereas the phenyl group conversion was 18.6%. Catalytic activity remained stable over four consecutive cycles, and hydrogen uptake capacity reached 600 mL·g–1 after a 100 h long-term evaluation. Theoretical calculations indicated that multicomponent alloying shifted the Pt d-band center downward from −2.39 eV to −2.43 eV, significantly reducing the CO adsorption energy. This study demonstrates that the multicomponent alloying strategy markedly enhances the catalyst’s CO tolerance by modulating its electronic structure, providing a novel approach to designing high-performance hydrogen uptake materials.