Decomposition of hydrogen sulfide (H2S) on Ni(100) and Ni 3Al(100) surfaces from first-principles

Juan Martin Hernandez, Dong Hee Lim, Hoang Viet Phuc Nguyen, Sung Pil Yoon, Jonghee Han, Suk Woo Nam, Chang Won Yoon, Soo Kil Kim, Hyung Chul Ham

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)


Spin-polarized density functional theory studies of hydrogen sulfide (H2S) adsorption and decomposition on Ni(100) and Ni 3Al(100) surfaces were conducted to understand the aluminum (Al) alloying effect on H2S dissociation. For such purpose, we first determined the near surface structure of fully ordered Ni3Al alloy along the [100] direction by calculating the Al segregation energy to the surface and then examined the adsorption energies of the adsorbates (H 2S, HS, S, and H) and the activation barriers for the H2S and HS decomposition by using Climbing Image-Nudged Elastic Band method. We found that regardless of the way to terminate the surface, Al atom in bimetallic Ni3Al(100) tends to exist in the first surface layer, rather than in the second or third layer, and the Ni3Al(100) surface can substantially retard the H2S decomposition by reducing the adsorption energy of sulfur compounds compared to the pure Ni(100) case. Finally, we presented how the Al in Ni3Al modifies the activity of surface Ni atoms toward the sulfur compounds by calculating the local density of states and charge distribution in alloying components. This work hints the importance of knowing how to properly tailor the reactivity of Ni based materials to enhance the resistance for sulfur poisoning.

Original languageEnglish
Pages (from-to)12251-12258
Number of pages8
JournalInternational Journal of Hydrogen Energy
Issue number23
Publication statusPublished - 2014 Aug 4


  • (100) facet
  • Density functional theory
  • Ligand

ASJC Scopus subject areas

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


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