Hydrogen Adsorption Dynamics on Metal Surfaces
Summary
The interaction of hydrogen with metallic surfaces is central to heterogeneous catalysis, energy storage and conversion technologies. Upon encountering a clean metal facet, molecular hydrogen may dissociate into atomic species that bind to specific surface sites—commonly hollow, bridge or atop locations—forming adatoms. The strength of this interaction, quantified as adsorption energy, depends on surface crystallography, electronic structure and hydrogen coverage. Once adsorbed, hydrogen atoms can migrate laterally across the surface or penetrate into subsurface layers, processes governed by potential‐energy landscapes that determine diffusion pathways and activation barriers. Temperature, pressure and surface defects further modulate adsorption kinetics and thermodynamics. Contemporary investigations employ both molecular‐beam and temperature‐programmed techniques alongside first‐principles density functional theory (DFT) and ab initio molecular dynamics to elucidate adsorption geometries, dissociation mechanisms and diffusion rates. Insights into hydrogen–metal bonding underpin the design of advanced catalysts for fuel cells, ammonia synthesis and selective hydrogenation reactions, while also informing materials for reversible hydrogen storage and sensor applications.
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Hydrogen Adsorption Dynamics on Metal Surfaces publication trend
The graph below shows the total number of articles in hydrogen adsorption dynamics on metal surfaces across all publications each year (not limited to Nature Index journals).
Technical terms
Adatom: An atom adsorbed on a surface, serving as the reactive species in adsorption and catalytic processes.
Adsorption energy: The energy change when an atom or molecule binds to a surface, reflecting bond strength between adsorbate and substrate.
Potential‐energy surface: A multidimensional representation of system energy as a function of atomic positions, used to identify stable adsorption sites and diffusion pathways.
d-band centre: A descriptor of the electronic density of states in a metal that correlates with adsorption strength and catalytic activity.
Hollow site: A surface adsorption site located over a cavity surrounded by three or more metal atoms.
Bridge site: A position where an adatom binds between two adjacent substrate atoms.
Subsurface diffusion: Migration of adsorbed species beneath the topmost atomic layer, influencing storage capacity and reaction kinetics.
References
- Atomic Hydrogen Interaction with Transition Metal Surfaces: A High-Throughput Computational Study. The Journal of Physical Chemistry C (2024).
- Ab initio molecular dynamics study of dissociative adsorption of H2 on defective graphene-supported Cu19 cluster. Chinese Journal of Chemical Physics (2023).
- The Adsorption and Diffusion Manners of Hydrogen Atoms on Pt (100), Pt (110), and Pt (111) Surfaces. Advances in Condensed Matter Physics (2018).
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