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A DFT periodic study of the vanadyl pyrophosphate (1 0 0) surface
D. J. Thompson
, I. M. Ciobǐ̂ca
,
B. K. Hodnett
, R. A. Van Santen
, M. O. Fanning
Department of Physics
Pharmaceutical Manufacturing Technology Centre (PMTC)
SSPC - the Research Ireland Centre for Pharmaceuticals
Retired Staff
Eindhoven University of Technology
University of Limerick
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Chemistry
Density Functional Theory
100%
Relaxation
100%
Vanadium
100%
Phosphorus
100%
Selective Oxidation
50%
Maleic Anhydride
50%
Chemical Method
50%
Valence Band
50%
Surface Oxygen
50%
Dissociative Chemisorption
50%
Density of State
50%
Density Functional Theory
50%
Engineering
Covalent
100%
Valence Band
100%
Oxygen Specie
100%
Discrete Fourier Transform
100%
Material Science
Surface (Surface Science)
100%
Vanadium
22%
Density
22%
Chemisorption
11%
Selective Oxidation
11%
Chemical Processing
11%