Work

Impact of metal and active site configurations in hydrogenation reactions with N-doped graphene single atom catalysts

Year: 2026

Type: article

Abstract: A computational study of graphene SACs (Fe, Co, Mn, Ru) shows that the active-site configuration dictates hydrogenation: pyrrolic NHNH is the most preferred, except for Ru. NBO/NEDA rationalize trends, guiding design beyond metal choice.

Source: Journal of Materials Chemistry A

DOI: 10.1039/d5ta08094k

Authors: Aurore E. F. Denjean, David Balcells, Ainara Nova

Institution: University of Oslo

Language: English

Topic: Nanomaterials for catalytic reactions

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Funder: Norges Forskningsråd

Awards: G1141330110, G2230720350, G2600526132, G3776032144, G481740877

OpenAlex ID: W7118979280

FWCI: 1.878

Cites: 63

Cited by: 1

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