Adsorption Energetics on Metal Surfaces

Adsorption energetics on metal surfaces encompasses the study of how gas-phase or liquid-phase molecules attach to metallic substrates and the associated energy changes. This field underpins heterogeneous catalysis, sensor technologies and energy conversion, since the strength and nature of adsorbate–surface interactions determine reaction pathways, activation barriers and product selectivity. Experimental techniques such as temperature-programmed desorption, single-crystal adsorption calorimetry and scanning probe microscopy have been complemented by theoretical approaches including density functional theory and molecular dynamics. Together, these methods reveal not only adsorption energies and geometric arrangements but also entropic contributions and anharmonic effects that modulate surface coverage, diffusion and desorption kinetics. Advances in computational sampling algorithms now allow more accurate characterisation of complex potential energy surfaces, while high-resolution diffraction and spectroscopic probes continue to uncover the structural evolution of adsorbed layers under isothermal and non-isothermal conditions. Insights into chemisorption versus physisorption regimes facilitate the rational design of catalysts for sustainable fuel synthesis, environmental remediation and chemical sensing.

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Adsorption Energetics on Metal Surfaces publication trend

The graph below shows the total number of articles in adsorption energetics on metal surfaces across all publications each year (not limited to Nature Index journals).

Technical terms

Adsorption energy: The change in energy when a molecule binds to a surface, reflecting the strength of the adsorbate–substrate interaction.

Potential energy surface: A multidimensional landscape representing the energy of a system as a function of atomic positions relative to the surface.

Chemisorption: Adsorption involving the formation of chemical bonds between the adsorbate and the metal surface, typically with significant charge transfer.

Physisorption: Adsorption dominated by weak van der Waals forces without major distortions of electronic structure.

Density functional theory (DFT): A quantum-mechanical modelling approach used to calculate the electronic structure and energetics of atoms and molecules on surfaces.

References

1. Importance sampling within configuration space integration for adsorbate thermophysical properties: a case study for CH 3 /Ni(111). Physical Chemistry Chemical Physics (2024).
2. Structural Evolution of a Cyclooctatetraene Adlayer on Cu(111) during Isothermal Desorption. The Journal of Physical Chemistry C (2018).
3. Adsorption geometry of methyl chloride weakly interacting with Ag(111). Journal of Physics Communications (2018).