Density Functional Theory Investigations of Adsorption Phenomena on Metal Surfaces
Summary
Density functional theory (DFT) has become an indispensable tool for probing the atomistic mechanisms governing adsorption on metal surfaces. By solving the electronic Schrödinger equation within an approximate yet accurate exchange–correlation framework, researchers can predict adsorption energies, preferred binding sites and reaction pathways with the precision required for catalyst design. Slab models of crystalline facets such as (111), (100) and stepped surfaces (e.g. (211), (311)) are routinely employed alongside van der Waals corrections to capture dispersion interactions. These computational insights underpin the rational optimisation of heterogeneous catalysts for hydrogen production, CO₂ reduction, biomass conversion and selective oxidation. Recent efforts have emphasised the role of surface strain, alloying and site-specific modifiers in tuning adsorption strengths, thereby enabling improved activity, selectivity and stability under industrial conditions.
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Density Functional Theory Investigations of Adsorption Phenomena on Metal Surfaces publication trend
The graph below shows the total number of articles in density functional theory investigations of adsorption phenomena on metal surfaces across all publications each year (not limited to Nature Index journals).
Technical terms
Adsorption energy: The energy change when an atom or molecule binds to a surface, indicating the strength of interaction.
Exchange–correlation functional: An approximation within DFT that accounts for the complex many-body interactions among electrons.
Slab model: A periodic representation of a finite number of atomic layers used to simulate a surface in DFT calculations.
Surface facet: A crystallographic orientation of a surface (e.g. (111), (100)) which determines atomic packing and reactivity.
Adsorption site: A specific surface location (e.g. on-top, bridge, hollow) where an adsorbate can bind.
References
- Modified Pt (211) and (311) surfaces towards the dehydrogenation of methylcyclohexane to toluene: A density functional theory study. Applied Surface Science (2022).
- Selective Conversion of Glycerol to Value‐Added C3 Products: Effect of Catalyst Surface Structure. ChemCatChem (2022).
- Binding Site Transitions Across Strained Oxygenated and Hydroxylated Pt(111). ChemistryOpen (2018).
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