Quantifying electronic and geometric effects on the activity of platinum catalysts for water-gas shift

Xiansheng Li, Xing Wang, Arik Beck, Mikalai Artsiusheuski, Qianyu Liu, Qiang Liu, Henrik Eliasson, Frank Krumeich, Ulrich Aschauer, Giovanni Pizzi, Rolf Erni, Jeroen A. Bokhoven () and Luca Artiglia ()
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Xiansheng Li: ETH Zurich
Xing Wang: Paul Scherrer Institute
Arik Beck: ETH Zurich
Mikalai Artsiusheuski: ETH Zurich
Qianyu Liu: University of Zurich
Qiang Liu: Paul Scherrer Institute
Henrik Eliasson: Empa – Swiss Federal Laboratories for Materials Science and Technology
Frank Krumeich: ETH Zurich
Ulrich Aschauer: University of Bern
Giovanni Pizzi: Paul Scherrer Institute
Rolf Erni: Empa – Swiss Federal Laboratories for Materials Science and Technology
Jeroen A. Bokhoven: ETH Zurich
Luca Artiglia: Paul Scherrer Institute

Nature Communications, 2025, vol. 16, issue 1, 1-12

Abstract: Abstract The unique catalytic activity of small nanoparticles can be attributed to their distinctive electronic structure and/or their ability to expose sites with a unique geometry. Quantifying and distinguishing the contributions of these effects to catalytic performance presents a challenge, given the complexity arising from multiple influencing factors and the lack of a quantitative structure-activity relationship. Here, we show that the intrinsic activity of platinum atoms at the perimeter corner sites is three orders of magnitude higher as a result of an electronic structure effect, with a threshold occurring at an average nanoparticle size of 1-1.5 nm. The contributions to the activity of atomically dispersed platinum, large nanoparticles and sodium-induced support modification are minor. This comprehensive and quantitative structure-activity correlation was demonstrated and verified on real-world Pt/CeO2 catalysts for the water-gas shift reaction by utilizing operando X-ray photoelectron spectroscopy, in situ scanning transmission electron microscopy, electron energy-loss spectroscopy, theoretical calculations, and kinetic models.

Date: 2025
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DOI: 10.1038/s41467-025-61895-8

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