Work

On the surface orientation effects of hydrogen mobility on Pt and Ni using atomistic modelling

Year: 2026

Type: article

Abstract: Green hydrogen offers a sustainable solution for decarbonising industry, transport, and energy storage, yet water electrolysis remains limited by the efficiency and cost of current catalysts. Platinum (111) surface is one of the most effective materials for the hydrogen evolution reaction (HER), but the origins of its superior performance remain unclear. Considering surface diffusion being a key HER step, this study investigated hydrogen adsorption and mobility on (111), (100), and (110) surfaces of platinum and nickel using density functional theory and molecular dynamics. Surface topography influenced adsorption site preference and determined primary hydrogen pathways. Top-site adsorption was material dependent with Pt showing stronger binding than Ni. Pt(111) exhibited the highest hydrogen mobility followed by Ni(100), suggesting a new descriptor for catalyst materials. Hydrogen on (110) surfaces exhibited directional movement, which could enhance catalytic performance. These findings highlight how surface structure can tune hydrogen kinetics, aiding the design of efficient HER catalysts and other surface-mediated reactions.

Source: Acta Materialia

DOI: 10.1016/j.actamat.2026.122249

Authors: Ugnė Kiudulaitė, Corneliu Buda, Joseph Bloxham, Hans Becker, Enrique Galindo-Nava

Institutions: University College London, BP (United Kingdom)

Language: English

Topic: Electrocatalysts for Energy Conversion

Subfield: Renewable Energy, Sustainability and the Environment

Field: Energy

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: hybrid

Estimated APC paid: $3,700