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.
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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 |
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