Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts


Kohn-Sham density functional theory (DFT)-based searches for hypothetical catalysts are too computationally demanding for wide searches through diverse materials space. Our group has been critically evaluating the performance of an alternative computational method called computational alchemy. An advantage with this method is that it effectively brings no computational cost once a single DFT reference calculation is made. Extending from our 2017 publication in J. Phys. Chem. Lett (DOI: 10.1021/acs.jpclett.7b01974) that tested computational alchemy for transition metal alloys, we now assess the accuracy of computational alchemy schemes on carbides, nitrides, and oxides.