ArticleNature communications2025
Rational design of optimal bimetallic and trimetallic nickel-based single-atom alloys for bio-oil upgrading to hydrogen.
Article in Nature communications, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Trimetallic Single-Atom Alloys: Active Site Synergy or Most Reactive Atom Dominance? The Case of RhPtCu(111).The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- Hydrogen generation promoted by single-atom-based thermochemical catalysts.Nature reviews. Chemistry · 2026Review
- Theoretical Investigation of Hydrogen Production from Alkaline Media Through TiOMaterials (Basel, Switzerland) · 2026Article
- Carbon emission reduction effects of computing power development: evidence from double machine learning.Scientific reports · 2026Article
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Authors and funding
6 authors.
Funding
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 H
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