Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts
Abstract
Solvation can significantly modify the adsorption energy of species at surfaces, thereby influencing the performance of electrocatalysts and liquid-phase catalysts. Thus, it is important to understand adsorbate solvation at the nanoscale. Here we evaluate the effect of van der Waals (vdW) interactions described by different approaches on the solvation energy of *OH adsorbed on near-surface alloys (NSAs) of Pt. Our results show that the studied functionals can be divided into two groups, each with rather similar average *OH solvation energies: (1) PBE and PW91; and (2) vdW functionals, RPBE, PBE-D3 and RPBE-D3. On average, *OH solvation energies are less negative by ~0.14 eV in group (2) compared to (1), and the values for a given alloy can be extrapolated from one functional to another within the same group. Depending on the desired level of accuracy, these concrete observations and our tabulated values can be used to rapidly incorporate solvation into models for electrocatalysis and liquid-phase catalysis.
- Authors:
-
[2];
[1];
[3]
- Leiden Univ. (Netherlands)
- Univ. EAFIT, Medellín (Colombia)
- Univ. de Barcelona (Spain)
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
- Sponsoring Org.:
- USDOE Office of Science (SC); Ramón y Cajal; Units of Excellence María de Maeztu; Netherlands Organization for Scientific Research (NWO); European Union (EU)
- OSTI Identifier:
- 1623518
- Grant/Contract Number:
- SC0012704; RYC-2015-18996; MDM-2017-0767
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ChemPhysChem
- Additional Journal Information:
- Journal Volume: 20; Journal Issue: 22; Journal ID: ISSN 1439-4235
- Publisher:
- ChemPubSoc Europe
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; chemistry; physics; adsorbate solvation; density functional theory; near-surface alloys; oxygen reduction reaction; platinum
Citation Formats
Granda‐Marulanda, Laura P., Builes, Santiago, Koper, Marc T. M., and Calle‐Vallejo, Federico. Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts. United States: N. p., 2019.
Web. doi:10.1002/cphc.201900512.
Granda‐Marulanda, Laura P., Builes, Santiago, Koper, Marc T. M., & Calle‐Vallejo, Federico. Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts. United States. https://doi.org/10.1002/cphc.201900512
Granda‐Marulanda, Laura P., Builes, Santiago, Koper, Marc T. M., and Calle‐Vallejo, Federico. Fri .
"Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts". United States. https://doi.org/10.1002/cphc.201900512. https://www.osti.gov/servlets/purl/1623518.
@article{osti_1623518,
title = {Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts},
author = {Granda‐Marulanda, Laura P. and Builes, Santiago and Koper, Marc T. M. and Calle‐Vallejo, Federico},
abstractNote = {Solvation can significantly modify the adsorption energy of species at surfaces, thereby influencing the performance of electrocatalysts and liquid-phase catalysts. Thus, it is important to understand adsorbate solvation at the nanoscale. Here we evaluate the effect of van der Waals (vdW) interactions described by different approaches on the solvation energy of *OH adsorbed on near-surface alloys (NSAs) of Pt. Our results show that the studied functionals can be divided into two groups, each with rather similar average *OH solvation energies: (1) PBE and PW91; and (2) vdW functionals, RPBE, PBE-D3 and RPBE-D3. On average, *OH solvation energies are less negative by ~0.14 eV in group (2) compared to (1), and the values for a given alloy can be extrapolated from one functional to another within the same group. Depending on the desired level of accuracy, these concrete observations and our tabulated values can be used to rapidly incorporate solvation into models for electrocatalysis and liquid-phase catalysis.},
doi = {10.1002/cphc.201900512},
journal = {ChemPhysChem},
number = 22,
volume = 20,
place = {United States},
year = {Fri Jul 26 00:00:00 EDT 2019},
month = {Fri Jul 26 00:00:00 EDT 2019}
}
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Figures / Tables:
Figure 1: Schematics of Equations 1 and 2 for the free energies of formation of *OH on Pt NSAs. (a) 1/3 ML *OH coadsorbed with 1/3 ML *H2O (right side) using as a reference a water bilayer (left side) with one water molecule parallel to the surface plane and themore »
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Works referencing / citing this record:
Adsorption processes on a Pd monolayer-modified Pt(111) electrode
journal, January 2020
- Chen, Xiaoting; Granda-Marulanda, Laura P.; McCrum, Ian T.
- Chemical Science, Vol. 11, Issue 6
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