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Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination

The performance of nanostructured metal catalysts in acetylene hydrochlorination is governed by an interplay of nuclearity, coordination and host effects. The central activity descriptor is identified as the acetylene adsorption energy.

Selina K. Kaiser
Edvin Fako
Javier Pérez-Ramírez
Research28 Apr 2022
Nature Nanotechnology

Volume: 17, P: 606-612
Nanostructuring unlocks high performance of platinum single-atom catalysts for stable vinyl chloride production

Platinum nanoparticles have been neglected as a catalyst for acetylene hydrochlorination due to their limited activity. Here, the authors show that nanostructuring to the single-atom level renders platinum on carbonaceous supports a superior catalyst for this important industrial process.

Selina K. Kaiser
Edvin Fako
Javier Pérez-Ramírez
Research02 Mar 2020
Nature Catalysis

Volume: 3, P: 376-385
A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling

Palladium atoms hosted in exfoliated graphitic carbon nitride display improved activity, selectivity and stability compared to state-of-the-art homogeneous and heterogeneous catalysts for Suzuki coupling reactions.

Zupeng Chen
Evgeniya Vorobyeva
Javier Pérez-Ramírez
Research25 Jun 2018
Nature Nanotechnology

Volume: 13, P: 702-707
Accurate energy barriers for catalytic reaction pathways: an automatic training protocol for machine learning force fields

Lars L. Schaaf
Edvin Fako
Gábor Csányi
ResearchOpen Access04 Oct 2023
npj Computational Materials

Volume: 9, P: 1-10

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Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination

Nanostructuring unlocks high performance of platinum single-atom catalysts for stable vinyl chloride production

A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling

Accurate energy barriers for catalytic reaction pathways: an automatic training protocol for machine learning force fields

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