The calculations of electronic density of states were applied to obtain insights into the molecular mechanisms of chemical reactions. They are able to predict the active sites and to explain the Mars-van Krevelen redox mechanism of the oxidative dehydrogenation of propane on V(2)O(5)(001). From the calculated results of this reaction, directions for selecting a reasonable catalyst for other processes can be derived.

Nguyen N.H., Hue T.T., Nguyen M.T.

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Từ khóa : oxidoreductase; oxygen; propane; adsorption; algorithm; article; biochemistry; biology; biophysics; chemical structure; chemistry; computer program; conformation; electron; enzyme active site; methodology; oxidation reduction reaction; statistical model; Adsorption; Algorithms; Biochemistry; Biophysics; Catalytic Domain; Computational Biology; Electrons; Models, Molecular; Models, Statistical; Molecular Conformation; Oxidation-Reduction; Oxidoreductases; Oxygen; Propane; Software