ArticleMolecules (Basel, Switzerland)2025
Tuning the d-Band Center of Nickel Bimetallic Compounds for Glycerol Chemisorption: A Density Functional Study.
Article in Molecules (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Mechanistic modulation of electronic structure and interface chemistry in Ni-based alloys for electrochemical energy conversion.RSC advances · 2026Review
- Dual-functional ZnO-templated synthesis of hollow N-doped carbon with atomically dispersed Zn single atoms for electrochemical-colorimetric bimodal H₂O₂ sensing.Mikrochimica acta · 2026Article
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5 authors.
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Abstract
The modification of catalytic activity through the use of metallic promoters is a key strategy for optimizing performance, as electronic factors play a crucial role in regulating catalytic behavior. This study explores the electronic factors behind the adsorption of glycerol (Gly) on bimetallic nickel-based compounds (Ni3X) using density functional theory (DFT) calculations; incorporating Mn, Fe, Co, Cu, and Zn as promoters effectively tunes the d-band center of these systems, directly influencing their magnetic, adsorption, and catalytic properties. A good correlation between the calculated glycerol adsorption energy and the d-band filling of the studied bimetallic surfaces was identified. Interestingly, this correlation can be rationalized using the celebrated Newns-Anderson model based on the calculated d-band fillings and centers of the systems under study. Additionally, the adsorption energies and relative stability of other electro-oxidation intermediates toward dihydroxyacetone (DHA) were calculated. Notably, the Ni3Co and Ni3Cu systems exhibit an optimal balance between glycerol adsorption and DHA desorption, making them promising candidates for glycerol electro-oxidation. These theoretical insights address fundamental aspects of developing glycerol valorization processes and advancing alcohol electro-oxidation technologies in fuel cells with noble-metal-free catalysts.
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