Rational design of optimal bimetallic and trimetallic nickel-based single-atom alloys for bio-oil upgrading to hydrogen.

ABSTRACT: Designing highly active, cost-effective, stable, and coke-resistant catalysts is a hurdle in commercializing bio-oil steam reforming. Single-atom alloys (SAAs) are captivating atomic ensembles crosschecking affordability and activity, yet their stability is held questionable by trial-and-error synthesis practices. Herein, we employ descriptor-based density functional theory (DFT) calculations to elucidate the stability, activity, and regeneration of Ni-based SAA catalysts for acetic acid dehydrogenation. While 12 bimetallic candidates pass the cost/stability screening, they uncover varying dehydrogenation reactivity and selectivity, introduced by favoring different acetic acid adsorption modes on the SAA sites. We find that Pd-Ni catalyst provokes the utmost H₂ activity, however

SUBMITTER: AlAreeqi S 

PROVIDER: S-EPMC11914071 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature