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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.

SUBMITTER: Granda-Marulanda LP

PROVIDER: S-EPMC6899950 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Graphene fatigue through van der Waals interactions.

Project description:Graphene is often in contact with other materials through weak van der Waals (vdW) interactions. Of particular interest is the graphene-polymer interface, which is constantly subjected to dynamic loading in applications, including flexible electronics and multifunctional coatings. Through in situ cyclic loading, we directly observed interfacial fatigue propagation at the graphene-polymer interface, which was revealed to satisfy a modified Paris' law. Furthermore, cyclic loading through vdW contact was able to cause fatigue fracture of even pristine graphene through a combined in-plane shear and out-of-plane tear mechanism. Shear fracture was found to mainly initiate at the fold junctions induced by cyclic loading and propagate parallel to the loading direction. Fracture mechanics analysis was conducted to explain the kinetics of an exotic self-tearing behavior of graphene during cyclic loading. This work offers mechanistic insights into the dynamic reliability of graphene and graphene-polymer interface, which could facilitate the durable design of graphene-based structures.

| S-EPMC7556834 | biostudies-literature

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| S-EPMC1988792 | biostudies-literature

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| S-EPMC7210285 | biostudies-literature

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| S-EPMC6070553 | biostudies-literature

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| S-EPMC4284608 | biostudies-literature

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