(684c) Accelerated Catalyst Screening Using Computational Alchemy
AIChE Annual Meeting
2017
2017 Annual Meeting
Catalysis and Reaction Engineering Division
Rational Catalyst Design I: Computational Approach
Thursday, November 2, 2017 - 8:40am to 9:00am
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. [1]) 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.
Reference:
1. Greeley, J. et al. Alloys of platinum and early transition metals as oxygen reduction electrocatalysts. Nat Chem 1, 552â556 (2009).
2. Lilienfeld, O. A. von, Lins, R. D. & Rothlisberger, U. Variational Particle Number Approach for Rational Compound Design. Phys. Rev. Lett. 95, 153002 (2005).
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).