Large number of screening studies identifying new catalysts for different reactions have been reported over the past decade. Almost all of them employ Kohn-Sham density functional theory (KS-DFT) and thermodynamic descriptors (see for example ref. ) to screen for new catalysts. Though usually considered reliable for descriptor-based analyses, KS-DFT calculations are computationally expensive and intractable for use when screening across the full chemical space of all possible alloy materials. In order to accelerate screening of catalysts, we employ a model Hamiltonian method, âcomputational alchemyâ [2-4] to approximate KS-DFT energies at a fraction of the computational cost. We will discuss about computational alchemy and how it can be used to reliably screen for oxygen reduction reaction (ORR) catalysts using Volcano plot descriptors.
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3. Lilienfeld, O. A. von & Tuckerman, M. E. Molecular grand-canonical ensemble density functional theory and exploration of chemical space. The Journal of Chemical Physics 125, 154104 (2006).
4. Sheppard, D., Henkelman, G. & Lilienfeld, O. A. von. Alchemical derivatives of reaction energetics. The Journal of Chemical Physics 133, 084104 (2010).