Hydrogen adsorption on various transition metal (111) surfaces in water: a DFT forecast

Basil Raju Karimadom, Alina Sermiagin, Dan Meyerstein, Tomer Zidki, Amir Mizrahi, Ronen Bar-Ziv, Haya Kornweitz

Research output: Contribution to journalArticlepeer-review


The hydrogen adsorption and hydrogen evolution at the M(111), (M = Ag, Au Cu, Pt, Pd, Ni & Co) surfaces of various transition metals in aqueous suspensions were studied computationally using the DFT methods. The hydrogens are adsorbed dissociatively on all surfaces except on Ag(111) and Au(111) surfaces. The results are validated by reported experimental and computational studies. Hydrogen atoms have large mobility on M(111) surfaces due to the small energy barriers for diffusion on the surface. The hydrogen evolution via the Tafel mechanism is considered at different surface coverage ratios of hydrogen atoms and is used as a descriptor for the hydrogen adsorption capacity on M(111) surfaces. All calculations are performed without considering how the hydrogen atoms are formed on the surface. The hydrogen adsorption energies decrease with the increase in the surface coverage of hydrogen atoms. The surface coverage for the H2 evolution depends on each M(111) surface. Among the considered M(111) surfaces, Au(111) has the least hydrogen adsorption capacity and Ni, Co and Pd have the highest. Furthermore, experiments proving that after the H2 evolution reaction (HER) on Au0-NPs, and Ag0-NPs surfaces some reducing capacity remains on the M0-NPs is presented.

Original languageEnglish
Pages (from-to)7647-7657
Number of pages11
JournalPhysical Chemistry Chemical Physics
Issue number9
StatePublished - 28 Feb 2024
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2024 The Royal Society of Chemistry.


This study was partially enabled by a grant from the Pazy Foundation. B. R. K is thankful to Ariel University for a PhD fellowship. We acknowledge the Ariel HPC Center at Ariel University for providing computing resources that have contributed to the research results reported in this paper.

FundersFunder number
PAZY Foundation
Ariel University


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