Achieving rational design of alloy catalysts using a descriptor based on a quantitative structure-energy equation.


School of Chemistry and Chemical Engineering, The Queen's University of Belfast, Belfast BT9 5AG, UK. [Email]


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.

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