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Density functional theory calculations are employed to investigate the adsorption of sulfur‐containing species on the (001) surface of LaCrO3 (LCrO). Molecular adsorption is found to be stable with H2S binding preferentially at O site on the LaO‐terminated surface. The adsorption of H2S molecule leads to the electrons transferring from the substrate to the molecule and the charges rearrangement within...
Adsorption mechanisms of noble metals (Ag, Pd, Pt) on MnO2‐terminated (001) surface and their catalytic role for oxygen adsorption have been investigated using the first‐principles density functional theory calculations. The analysis of the adsorption energies reveals that the energetically favorable configuration for Ag and Pd adsorption is at the O site, whereas one for Pt adsorption is at the Mn...
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