CO Desorption from Oxygen Species on Carbonaceous Surface : 1 . Effects of the Local Structure of the Active Site and the Surface Coverage

@inproceedings{Montoya2001CODF,
  title={CO Desorption from Oxygen Species on Carbonaceous Surface : 1 . Effects of the Local Structure of the Active Site and the Surface Coverage},
  author={Alejandro Montoya and T. T. Truong and Fanor Mondrag{\'o}n and Thanh N. Truong},
  year={2001}
}
A systematic theoretical study using the density functional theory is performed to provide molecular-level understanding on the desorption of carbon monoxide from surface oxygen complexes that are formed in the gasification and combustion of coal. Particularly, a CO molecule release from carbonyl oxygen complexes in the presence of different oxygen environments was analyzed. Molecular carbonyl models of different sizes in the zigzag, armchair, and tip shapes of the active sites were selected… CONTINUE READING

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Prepr

  • A. A. Lizzio, L. R. Radovic
  • Pap . s Am . Chem . Soc . , Di V of Fuel Chem .
  • 1989

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