First-Principles Studies of H2S Adsorption and Dissociation on Metal Surfaces

First-principles investigations, chiefly employing density functional theory, have greatly advanced understanding of hydrogen sulphide interaction with metal substrates. Studies probe how H2S molecules approach, bind and ultimately break apart on surfaces such as iron, nickel, palladium and copper. Adsorption geometries range from on-top to bridge and hollow sites, with distinct electronic signatures and adsorption energies reflecting surface coordination and coverage. Dissociation pathways encompass sequential cleavage of S–H bonds to yield HS and H fragments or fully separated H and S atoms, each transition governed by defined energy barriers. Calculated activation energies and adsorption energies elucidate rate-determining steps, revealing, for instance, that bridge sites often facilitate initial S–H cleavage while hollow sites stabilise final atomic species. Electronic density of states analyses highlight charge transfer between the substrate d-band and molecular orbitals of H2S, underpinning chemisorption strength and dissociation propensity. Such insights inform diverse applications, from catalyst design for desulphurisation and H2 production to mitigation of sulphidic corrosion in petrochemical and energy technologies.

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First-Principles Studies of H2S Adsorption and Dissociation on Metal Surfaces publication trend

The graph below shows the total number of articles in first-principles studies of h2s adsorption and dissociation on metal surfaces across all publications each year (not limited to Nature Index journals).

Technical terms

Density functional theory (DFT): A quantum mechanical framework used to calculate electronic structure based on electron density rather than wavefunctions.

Adsorption energy: The energy change when a molecule binds to a surface, indicating stability of the adsorbed state.

Dissociation barrier: The activation energy required for a bond within an adsorbed molecule to break on the surface.

Bridge site: A surface adsorption location between two adjacent metal atoms.

Hollow site: A site where an adsorbate sits above a cavity formed by three or more surface atoms.

Generalised gradient approximation (GGA): An approach within DFT that includes density gradients to improve exchange-correlation energy calculations.

Rate-determining step: The slowest elementary reaction step that controls the overall reaction rate.

References

1. Searching for the rate determining step of the H2S reaction on Fe (110) surface. Applied Surface Science (2020).
2. First principles calculation of adsorption for H2S on Fe(100) surface. Acta Physica Sinica (2013).