Ethane Adsorption and Decomposition on Ni(111) Surface

  title={Ethane Adsorption and Decomposition on Ni(111) Surface},
  author={Zhang Fu鄄Lan and Li Lai鄄Cai and Tian An鄄Min},
A possible decomposition mechanism for ethane on Ni(111) surface was investigated using first鄄principles density functional theory (DFT) and a self鄄consistent periodic calculation. The transition states were determined using complete linear synchronous transit and quadratic synchronous transit (LST/QST) methods. All the species involved in this process had four possible adsorption sites (top, fcc, hcp, and bridge) on the Ni(111) surface and all these were fully optimized to obtain their… CONTINUE READING

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