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Journal of Molecular Catalysis A: Chemical

Volumn 243, Issue 1, 2006, Pages 1-7

H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH3 protonation-deprotonation

(7) Elanany, M a,d Vercauteren, D P a Koyama, M b Kubo, M b Selvam, P c Broclawik, E b Miyamoto, A b

a UNIVERSITY OF NAMUR (Belgium)

b TOHOKU UNIVERSITY (Japan)

c INDIAN INSTITUTE OF TECHNOLOGY BOMBAY (India)

d Sohag University (Egypt)

Author keywords

Ammonia adsorption; Br nsted acid sites; DFT; Molecular dynamics; Mordenite

Indexed keywords

ACIDS; ADSORPTION; AMMONIA; MOLECULAR DYNAMICS; OXYGEN; PROTONS;

ACIDIC MORDENITE; BRØNSTED ACID SITES; FRAMEWORK OXYGEN ION; PERIODIC DENSITY FUNCTIONAL THEORY;

PROBABILITY DENSITY FUNCTION;

EID: 28244438438 PISSN: 13811169 EISSN: None Source Type: Journal
DOI: 10.1016/j.molcata.2005.08.014 Document Type: Article

Times cited : (18)

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