Breaking the poisoning paradigm: a high-throughput DFT screening of high-entropy alloys with a focus on phonon-induced uncertainty.
Mohsen Tamtaji, William A. Goddard III, G. Chen
2025J. Mater. Chem. A, 13(32), 26660–266681cited
Abstract
Although surface poisoning is typically thought to deactivate electrocatalysis, this work suggests its intentional application in promoting HER via a systematic high-throughput machine learning and DFT exploration of HEAs.
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Cite this publication
Tamtaji, M., III, W. A. G., & Chen, G. (2025). Breaking the poisoning paradigm: a high-throughput DFT screening of high-entropy alloys with a focus on phonon-induced uncertainty.. *J. Mater. Chem. A*, *13*(32), 26660–26668. https://doi.org/10.1039/D5TA03759J