Predicting Aqueous Stability of Solid with Computed Pourbaix Diagram using SCAN Functional

24 August 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


In this work, using the SCAN functional, we develop a simple method on top of the Materials Project (MP) Pourbaix diagram framework to accurately predict the aqueous stability of solids. We extensively evaluate the SCAN functional’s performance in computed formation enthalpies for a broad range of oxides and develop Hubbard U corrections for transition metal oxides where the standard SCAN functional exhibits large deviations. The performance of the calculated Pourbaix diagram using the SCAN functional is validated with comparison to the experimental and the MP PBE Pourbaix diagrams for representative examples. Benchmarks indicate the SCAN Pourbaix diagram systematically outperforms the MP PBE in aqueous stability prediction. We further show applications of this method in accurately predicting the dissolution potentials of the state-of-the-art catalysts for oxygen evolution reaction in acidic media.


Aqueous Stability
Pourbaix diagram
first-principles calculation
SCAN Functional

Supplementary materials

scan pbx SI


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