A Study of the Energetics of β-halogenated Alcohols Decomposition on Ni, Cu and Ni-Cu Alloys by the Method of UBI-QEP (Unity Bond Index-Quadratic Exponential Potential)

Mirzanejad, Amir | 2011

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  1. Type of Document: Ph.D. Dissertation
  2. Language: Farsi
  3. Document No: 42415 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Gobal, Fereydoon
  7. Abstract:
  8. In this work, Unity Bond Index-Quadratic Exponential Potential (UBI-QEP) method was applied to investigate the decomposition routs of -halo alcohols on Ni(111) and Cu(111) crystallographic planes and Ni2Cu1(111) and Ni1Cu2(111) alloys. UBI-QEP calculates energetics, H and E, along reactions routes using heats of atomic adsorption as empirical inputs and in this way avoids needs to be very specific about every system. The results of analysis of -halo-propanols on Ni and Cu surfaces are in good agreement with experimental findings; namely in the formation of carbon-monoxide, ethylene, water and hydrogen over Ni and propene and water over Cu. Predicted activity of -halo-propanols, distribution of products and energy barriers for surface reactions are in accord with experimental findings. Analysis shows that reactivity of -halo-propanol on the alloys is largely determined by the metal having less reactivity, namely Cu. There is no experimental data available for decomposition of -halo-propanol over Cu-Ni alloys and no comparison was possible. Overall, it is concluded that the method of UB-QEP that is based on energetic criteria is in principle capable of predicting the decomposition routes of β-halo-propanols on Ni(111) and Cu(111) surfaces with good to fair agreements with the experimental findings. The check on calculations involving alloys should await experimentalists efforts.
  9. Keywords:
  10. Alloy ; Nickel ; Copper ; Unity Bond Index-Quadratic Exponential Potential (UBI-QEP)Theory ; Nickel-Cupper Alloy ; B-Halo Alcohol

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