DFT study of nitrided zeolites: Mechanism of nitrogen substitution in HY and silicalite

Journal of Catalysis

Volumn 269, Issue 1, 2010, Pages 53-63

  Agarwal, Vishal ^a   Huber, George W ^a   Conner Jr , W Curtis ^a   Auerbach, Scott M ^a,b  

^a University of Massachusetts   (United States)

^b UNIVERSITY OF MASSACHUSETTS   (United States)

Author keywords

Ammonolysis; Density functional theory; Mechanism; Nitrided zeolites; Nudged elastic band; ONIOM; Solid base catalysts

Indexed keywords

AMMONOLYSIS; CLUSTER CALCULATIONS; DFT STUDY; HIGH TEMPERATURE; NITRIDATION BARRIERS; NUDGED ELASTIC BAND; NUDGED ELASTIC BAND METHODS; PHYSISORBED; QUANTUM CLUSTERS; REVERSE PROCESS; SILICALITE; SOLID BASE CATALYSTS; TRANSITION STATE;

CATALYSTS; FORECASTING; NITRIDATION; SILICATE MINERALS; SILICON; TIME VARYING SYSTEMS; WAVE FUNCTIONS; ZEOLITES;

DENSITY FUNCTIONAL THEORY;

EID: 77549087761     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2009.10.015     Document Type: Article

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