Previous experimental studies of the interaction of molecular furan, C4H4O, with Pd(111) have led to the conclusion that partial dissociation leads to two coadsorbed reaction products, CO and a C3H3 species. Using density functional theory (DFT), a range of possible molecular conformation and adsorption sites of the C3H3 species have been explored and the lowest energy structures, and associated C 1s photoelectron core-level binding energy shifts (CLSs), have been determined. Comparison of these CLS values with published experimental measurements allows one possible conformation to be rejected. New simulations of the C 1s scanned-energy mode photoelectron diffraction (PhD) spectra for several of lowest-energy structures found in DFT are compared with the results of an earlier experimental study. The lowest energy structure found in DFT is not consistent with the PhD data, suggesting that energy barriers to achieve the associated conformation cannot be overcome in the dissociation process. Through consideration of the results of both methods, the most probable surface structures are discussed.
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