Unified Mapping of Multi-Site Electrocatalytic Activity Using a Single Descriptor
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866911644463923200 |
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| author | Dana, A. Terrones, D. Gelin, S. Dabo, I. |
| author_facet | Dana, A. Terrones, D. Gelin, S. Dabo, I. |
| contents | We present a precise and general method to map the activity of electrocatalysts across multiple sites. Starting from a mean-field statistical mechanics model, we introduce an effective adsorption free energy descriptor that explicitly incorporates lateral adsorbate-adsorbate interactions, enabling the construction of coverage-consistent volcano relationships. Extending this approach, we show that adsorption energetics and interaction strength define a two-dimensional activity landscape that gives rise to a "volcano ridge" that captures the coupled influence of binding and interactions on catalytic performance. For multi-site systems, we demonstrate that the inherently nonlinear coupling between distinct adsorption environments leads to multi-peaked activity trends that cannot be represented by conventional single-site descriptors. To address this, we introduce a reduced descriptor mapping that projects the multidimensional activity landscape onto a single effective coordinate while preserving the underlying physics of site heterogeneity and lateral interactions. The resulting framework generalizes Sabatier-type analysis to complex alloy catalysts and provides a physically interpretable route for screening electrocatalytic materials of arbitrary compositional complexity. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_02688 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Unified Mapping of Multi-Site Electrocatalytic Activity Using a Single Descriptor Dana, A. Terrones, D. Gelin, S. Dabo, I. Materials Science We present a precise and general method to map the activity of electrocatalysts across multiple sites. Starting from a mean-field statistical mechanics model, we introduce an effective adsorption free energy descriptor that explicitly incorporates lateral adsorbate-adsorbate interactions, enabling the construction of coverage-consistent volcano relationships. Extending this approach, we show that adsorption energetics and interaction strength define a two-dimensional activity landscape that gives rise to a "volcano ridge" that captures the coupled influence of binding and interactions on catalytic performance. For multi-site systems, we demonstrate that the inherently nonlinear coupling between distinct adsorption environments leads to multi-peaked activity trends that cannot be represented by conventional single-site descriptors. To address this, we introduce a reduced descriptor mapping that projects the multidimensional activity landscape onto a single effective coordinate while preserving the underlying physics of site heterogeneity and lateral interactions. The resulting framework generalizes Sabatier-type analysis to complex alloy catalysts and provides a physically interpretable route for screening electrocatalytic materials of arbitrary compositional complexity. |
| title | Unified Mapping of Multi-Site Electrocatalytic Activity Using a Single Descriptor |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.02688 |