Poisonous effect of carbon bearing species on adsorption of hydrogen on Pd-membrane surfaces

Ahmed Abuelyamen, Rached Ben-Mansour, Mohamed A. Habib, Venkateswara R. Manga, Aadesh Harale, Stephen Paglieri, Abduljabar Alsayoud

Research output: Contribution to journalArticlepeer-review


Hydrogen separation through Pd-membrane is one of the most promising technologies to produce pure H2. In this study, for the first time, the adsorption of hydrogen on covered Pd-membranes with both hydrogen and impurity gaseous species (CO, CO2 and CH4) was investigated using density functional theory (DFT). Specifically, the study aims to sample the energy landscape associated with hydrogen-adsorption while varying the structural and compositional degrees of freedom. The relative orientations of adsorbing molecule with respect to the surface of the slab, the crystallographic plane of the slab and various configurations of the adsorbed species have been investigated. In the case of compositional degrees of freedom, adsorption as a function of surface coverage, of hydrogen, is studied. The physisorption of H2 on Pd-surface at different coverages of H-atoms (and without any impurities) has revealed that among the available adsorption sites, top site with horizontally oriented gaseous molecule is energetically the most favorable (−0.343 eV). Among the impurity gaseous species, when investigated for their binding to the Pd-surface and for their effect on the physisorption energies of the H2, CO is found to alter the energetics of the adsorption process, indicating a higher poisoning effect relative to CO2 and CH4. Also, it has the highest adsorption energy (−1.887 eV). Moreover, the study also showed that at higher coverages of H-atoms, the physisorption energies of H2 decrease (−0.063 eV).
Original languageEnglish (US)
JournalInternational Journal of Hydrogen Energy
StatePublished - Jul 12 2023
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2023-08-21
Acknowledgements: The authors would like to acknowledge the support provided by Saudi Aramco and KFUPM in carrying out this review and analysis through Project No. ME2489. The authors would like also to thank the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST), Thuwal, Kingdom of Saudi Arabia for the support and the computing time.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • Condensed Matter Physics
  • Fuel Technology
  • Renewable Energy, Sustainability and the Environment


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