A density functional theory study of sulfur poisoning

B. McAllister, Peijun Hu

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25 Citations (Scopus)


Density functional theory calculations have been used to investigate the chemisorption of H, S, SH, and H2S as well as the hydrogenation reactions S+H and SH+H on a Rh surface with steps, Rh(211), aiming to explain sulfur poisoning effect. In the S hydrogenation from S to H2S, the transition state of the first step S+H-->SH is reached when the S moves to the step-bridge and H is on the off-top site. In the second step, SH+H-->H2S, the transition state is reached when SH moves to the top site and H is close to another top site nearby. Our results show that it is difficult to hydrogenate S and they poison defects such as steps. In order to address why S is poisoning, hydrogenation of C, N, and O on Rh(211) has also been calculated and has been found that the reverse and forward reactions possess similar barriers in contrast to the S hydrogenation. The physical origin of these differences has been analyzed and discussed. (C) 2005 American Institute of Physics.
Original languageEnglish
Article number084709
Pages (from-to)084709-1-084709-6
Number of pages6
JournalJournal of Chemical Physics
Volume122 (8)
Issue number8
Publication statusPublished - Feb 2005

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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