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Density functional theory studies of mechanistic aspects of the SCR reaction on vanadium oxide catalysts

✍ Scribed by Mark Anstrom; Nan-Yu Topsøe; J.A. Dumesic


Book ID
114045990
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
589 KB
Volume
213
Category
Article
ISSN
0021-9517

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## Abstract Density functional theory has been used to investigate the structural, electronic, and reactivity properties of an established functional model for vanadium‐dependent haloperoxidases, K[VO(O~2~)Hheida] (Hheida^2–^ = 2,2′‐[(2‐hydroxyethyl)imino]diacetate). Possible solution species were