Role of the surface-subsurface interlayer interaction in enhancing oxygen hydrogenation to water in Pd3Co alloy catalysts.

@article{Manogaran2013RoleOT,
  title={Role of the surface-subsurface interlayer interaction in enhancing oxygen hydrogenation to water in Pd3Co alloy catalysts.},
  author={Dhivya Manogaran and Gyeong S. Hwang},
  journal={Physical chemistry chemical physics : PCCP},
  year={2013},
  volume={15 29},
  pages={
          12118-23
        }
}
Based on density functional theory calculations, we present mechanisms underlying the improvement in the catalytic performance of Pd-based alloys for oxygen hydrogenation to water. As a model case, we consider the Pd/Pd3Co system where one or two Pd overlayers are located on top of the bimetallic substrate. Our calculations clearly demonstrate that the subsurface Co atoms assist in facilitating the oxygen reduction reaction by lowering the activation barriers for O/OH hydrogenation with a… 
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