Influence of hf doping on the oxygen behaviors on zrco(110) surface using first-principles calculation

HIGHLIGHTS

• What: The authors thoroughly investigated the adsorption, dissociation, and diffusion of oxygen on the ZrCo(110) surface using DFT calculations. It has been established in prior research that the ZrCo(110) surface exhibits the highest stability among ZrCo surfaces , hence this surface was selected as the focus of the current study. In this work, to study the interactions between oxygen and surface atoms from the point of view of electronic structure, the partial densities of states (PDOS) of the O2 adsorption at T1a/T3a sites and the O adsorption states at H1/H3 sites are calculated. few . . .
  

   

  

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