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Chemical Bonding of Unique CO on Fe(100)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Yangtze Normal Univ, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing, Peoples R China; Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, Stockholm, Sweden.ORCID iD: 0000-0002-1948-6675
Sichuan Univ Arts & Sci, Sch Intelligent Mfg, Dazhou, Peoples R China.
Yangtze Normal Univ, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing, Peoples R China.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0003-1231-9994
2018 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, no 16, p. 9062-9074Article in journal (Refereed) Published
Abstract [en]

At low coverage, CO molecules are known to preferentially occupy the hollow sites of Fe(100) with considerably inclined molecular orientations. This CO configuration serves as the precursor state of CO dissociation, which is particularly important in several important catalytic reactions. In this study, we present a unique bonding picture of the precursor state from the spin, charge, and orbital perspectives. From the spin and orbital views, we show the antiferromagenetic nature of the adsorbate–metal coupling, where 2π magnetism prevails with a dominant spin-down channel. However, contrasting tendencies are found for the two 1π orbitals in two orthogonal directions: the 1π orbital in the vertical plane loses its symmetry, whereas the other 1π orbital remains intact with a preserved symmetry. The 1π symmetry in the vertical plane favors the 1π → 2π* excitation mechanism owing to the partial opening up of the 1π symmetry. In the charge perspective, we have identified a charge transfer mechanism involving the local structural IFeC–C–O motif, in which the surface slightly charges the adsorbate with additional partial electrons located at the surface Fe atoms bonded to the carbon end, whereas the charges of the metallic atoms beneath the IFeC–C–O motif are found to be depleted. In both the adsorbate and metal sides, the depletion of s electrons serves as a good measure of orbital repulsion and delocalization. Interestingly, the carbon and oxygen ends exhibit contrasting electron affinity with the metal surface: the carbon end is attractive, whereas the oxygen end is repulsive in terms of the contrasting charge rearrangement in the bonded metallic atoms.

Place, publisher, year, edition, pages
2018. Vol. 122, no 16, p. 9062-9074
National Category
Theoretical Chemistry Physical Chemistry Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-356094DOI: 10.1021/acs.jpcc.8b01825ISI: 000431151200041OAI: oai:DiVA.org:uu-356094DiVA, id: diva2:1233738
Available from: 2018-07-19 Created: 2018-07-19 Last updated: 2018-07-19Bibliographically approved

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Li, JibiaoAhuja, Rajeev

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