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240331s2024 xx |||||o 00| ||eng c |
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|a 10.1021/acs.langmuir.4c00298
|2 doi
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|a pubmed24n1386.xml
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|a (DE-627)NLM370421744
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|a (NLM)38552647
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|a DE-627
|b ger
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|e rakwb
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|a eng
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| 100 |
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|a Liu, Heng
|e verfasserin
|4 aut
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|a Reversible Hydrogen Electrode (RHE) Scale Dependent Surface Pourbaix Diagram at Different pH
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|c 2024
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 25.04.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a In the analysis of electrocatalysis mechanisms and the design of catalysts, the effect of electrochemistry-induced surface coverage is a critical consideration that should not be overlooked. The surface Pourbaix diagram emerges as a fundamental tool in this context, providing essential insights into the surface coverage of adsorbates generated via electrochemical potential-driven water activation. A classic surface Pourbaix diagram considers the pH effects by correcting the free energy of H+ ions by the concentration-dependent term: -kBT ln(10) × pH, which is independent of the reversible hydrogen electrode (RHE) scale. However, this is sometimes inconsistent with the experimentally observed potential-dependent surface coverage at an RHE scale, especially under high-pH conditions. Here, we derived the pH-dependent surface Pourbaix diagram at an RHE scale by considering the energetics computed by density functional theory with the Bayesian Error Estimation Functional with van der Waals corrections (BEEF-vdW), the electric field effects, the derived adsorption-induced dipole moment and polarizability, and the potential of zero-charge. Using Pt(111) as the typical example, we found that the surface coverage predicted by the proposed RHE-dependent surface Pourbaix diagram can significantly minimize the discrepancy between theory and experimental observations, especially under neutral-alkaline, moderate-potential conditions. This work provides a new methodology and establishes guidelines for the precise analysis of the surface coverage prior to the evaluation of the activity of an electrocatalyst
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|a Journal Article
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|a Zhang, Di
|e verfasserin
|4 aut
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|a Wang, Yuan
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Li, Hao
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1999
|g 40(2024), 14 vom: 09. Apr., Seite 7632-7638
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
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| 773 |
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|g volume:40
|g year:2024
|g number:14
|g day:09
|g month:04
|g pages:7632-7638
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|u http://dx.doi.org/10.1021/acs.langmuir.4c00298
|3 Volltext
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|d 40
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|h 7632-7638
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