Abstract
The first-principles method based on density functional theory (DFT) is used to investigate the reaction mechanism for the adsorption of H2S on the oxygen-enriched yttria-stabilized zirconia (YSZ+O) (111) surface. It is found that the H2S dissociation processes have low energy barriers (<0.5eV) and high exothermicities (2.5eV), and the dissociative S atoms may result in the poisoning of the YSZ+O surface by forming the SO and the hyposulfite (SO22−) species with very strong bonds to the surface. In addition, using the ab initio atomistic thermodynamics method, the surface regeneration or de-sulfurization process of a sulfur-poisoned (i.e. sulfur-covered) YSZ+O(111) surface is studied. According to the phase diagram, the adsorbed atomic sulfur can be oxidized to SO2 and removed from the YSZ+O surface by introducing oxidizing reagents, e.g. O2 and H2O.
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