Publication: Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics
Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics
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Le, J.-B., Chen, A., Li, L., Xiong, J.-F., Lan, J., Liu, Y.-P., Iannuzzi, M., & Cheng, J. (2021). Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics. JACS Au, 1(5), 569–577. https://doi.org/10.1021/jacsau.1c00108
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Unraveling the atomistic structures of electric double layers (EDL) at electrified interfaces is of paramount importance for understanding the mechanisms of electrocatalytic reactions and rationally designing electrode materials with better performance. Despite numerous efforts dedicated in the past, a molecular level understanding of the EDL is still lacking. Combining the state-of-the-art ab initio molecular dynamics (AIMD) and recently developed computational standard hydrogen electrode (cSHE) method, it is possible to realisticall
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Le, J.-B., Chen, A., Li, L., Xiong, J.-F., Lan, J., Liu, Y.-P., Iannuzzi, M., & Cheng, J. (2021). Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics. JACS Au, 1(5), 569–577. https://doi.org/10.1021/jacsau.1c00108
