ArticleJournal of chemical theory and computation2024
Hybrid RPA:DFT Approach for Adsorption on Transition Metal Surfaces: Methane and Ethane on Platinum (111).
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces.Journal of chemical theory and computation · 2026Article
- An accurate and efficient framework for modelling the surface chemistry of ionic materials.Nature chemistry · 2025Article
- Periodic Implementation of the Random Phase Approximation with Numerical Atomic Orbitals and Dual Reciprocal Space Grids.Journal of chemical theory and computation · 2025Article
- Capitalistic Chemistry.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Review
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Authors and funding
4 authors.
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Abstract
The hybrid QM:QM approach is extended to adsorption on transition metal surfaces. The random phase approximation (RPA) as the high-level method is applied to cluster models and, using the subtractive scheme, embedded in periodic models which are treated with density functional theory (DFT) that is the low-level method. The PBE functional, both without dispersion and augmented with the many-body dispersion (MBD), is employed. Adsorption of methane and ethane on the Pt(111) surface is studied. For methane in a 2 × 2 surface cell, the hybrid RPA:PBE and RPA:PBE+MBD results, -14.3 and -16.0 kJ mol
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