UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

First-principles design of a single-atom–alloy propane dehydrogenation catalyst

Hannagan, RT; Giannakakis, G; Reocreux, R; Schumann, J; Finzel, J; Wang, Y; Michaelides, A; ... Sykes, ECH; + view all (2021) First-principles design of a single-atom–alloy propane dehydrogenation catalyst. Science , 372 (6549) pp. 1444-1447. 10.1126/science.abg8389. Green open access

[thumbnail of Hannagan_et_al_RhCuSAADehydrogenation.pdf]
Preview
Text
Hannagan_et_al_RhCuSAADehydrogenation.pdf - Accepted version

Download (2MB) | Preview

Abstract

The complexity of heterogeneous catalysts means that a priori design of new catalytic materials is difficult, but the well-defined nature of single-atom–alloy catalysts has made it feasible to perform unambiguous theoretical modeling and precise surface science experiments. Herein we report the theory-led discovery of a rhodium-copper (RhCu) single-atom–alloy catalyst for propane dehydrogenation to propene. Although Rh is not generally considered for alkane dehydrogenation, first-principles calculations revealed that Rh atoms disperse in Cu and exhibit low carbon-hydrogen bond activation barriers. Surface science experiments confirmed these predictions, and together these results informed the design of a highly active, selective, and coke-resistant RhCu nanoparticle catalyst that enables low-temperature nonoxidative propane dehydrogenation.

Type: Article
Title: First-principles design of a single-atom–alloy propane dehydrogenation catalyst
Open access status: An open access version is available from UCL Discovery
DOI: 10.1126/science.abg8389
Publisher version: https://doi.org/10.1126/science.abg8389
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/10130238
Downloads since deposit
335Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item