Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (4): 540.

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Bond Order Conservation Approach to the Mechanism of Decomposition for Formic Acid over Transition Metals

XIA Wen-Sheng, WANG Nan-Qin, ZHANG Qian-Er   

  1. Department of Chemistrg, Xiamen University, Xiamen, 361005
  • Received:1992-04-28 Revised:1993-01-05 Online:1993-04-24 Published:1993-04-24

Abstract: Bond order conservation-Morse potential approach has been used to study the mechanism of decomposition for HCOOHon Ag(111), Ni(111) and Fe/W(110) surface in the two cases of extremely low and higher coverages.The following results have been obtained; In the first case, HCOOHdecomposed via intermediate (HCOO(s)), which proceeds following the order Ag<Ni<Fe/Weasily, over Fe/W HCOOoxidizes the surface and the bond scission of C-Hand C-Ohas a small energy barrier difference.In the second case, the mechanism does not change over Ag, but changes over Ni,Fe/W.Two HCOOHmolecules form a surface complex (HCO(s) * HCOO(s)) with the loss of water and then decompose further.Over Ni the decomposed reactions have low energy barriers and can show an autocatalytic behavior.

Key words: Mechanism of decomposition for HCOOH, Bond order conservation, Metal surfaces

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