Abstract:Alchemical perturbation density functional theory (APDFT) has great promise for enabling rapid and accurate computational screening of hypothetical catalyst sites, but first order approximations are unsatisfactorily inaccurate when alchemical derivatives are large. In this work, we analyze errors in first order APDFT calculation schemes for binding energies of CHx, NHx, OHx, and OOH adsorbates over a range of different coverages on hypothetical alloys based on a Pt(111) reference system. We then construct feat… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.