Catalysis Science & Technology · 2020 · 33 citations · 46 references
Natural SciencesMaterials EngineeringMaterials ScienceCatalysisSurface ChemistrySurface ScienceAdsorption At InterfacesSurface AdsorptionSurface CatalysisSurface EnergeticsSurface ReactionsSurface ThermodynamicsAdsorption EnergiesAdsorption ThermodynamicsCatalysis On SurfacesCatalyst SurfacesCatalytic Surface ReactionsSurface Adsorption SitesSurface Adsorption ThermodynamicsSurface Reaction Mechanisms
We develop a general, reusable model for predicting adsorption energies of many species on a wide array of alloy surfaces.
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Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17
<i>Ab initio</i>molecular dynamics for liquid metals
Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations
Natural Sciences, Chemistry, Physics +17