Abstract
An approach to rationally design optimal alloy catalysts is established using nitric oxide (NO) oxidation as an example. We introduce a quantitative structure-energy equation to predict the chemisorption energies of adsorbates on alloy catalysts. The structure-energy descriptor is used to rationally design Pt-based and Ni-based alloy catalysts for NO oxidation. Full first principles calculations with kinetic simulations demonstrate that these designed catalysts possess much better catalytic performances than the traditional catalysts.
| Original language | English |
|---|---|
| Pages (from-to) | 3214-3217 |
| Number of pages | 4 |
| Journal | Chemical Communications |
| Volume | 56 |
| Issue number | 21 |
| DOIs | |
| Publication status | Published - 14 Mar 2020 |
ASJC Scopus subject areas
- Catalysis
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- General Chemistry
- Surfaces, Coatings and Films
- Metals and Alloys
- Materials Chemistry
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A Density Functional Theory Study on the Rational Design of Heterogeneous Catalysis
Ding, Y. (Author), Hu, P. (Supervisor), Jul 2020Student thesis: Doctoral Thesis › Doctor of Philosophy