Density functional theory study of alkane-alkoxide hydride transfer in zeolites

ACS Catalysis

Volumn 1, Issue 2, 2011, Pages 105-115

  Mullen, Gregory M ^a   Janik, Michael J ^a  

^a The Pennsylvania State University   (United States)

Author keywords

alkylation; DFT + D; hydride transfer; mordenite; Zeolites

Indexed keywords

ACIDIC MORDENITE; ALKOXIDES; ALKYL GROUPS; CARBENIUM ION; CARBONIUM IONS; DFT + D; DISPERSION CORRECTION; DISPERSION ENERGIES; DISPERSION INTERACTION; DONOR AND ACCEPTOR; DONOR MOLECULES; ELEMENTARY STEPS; EXOTHERMIC VALUES; FORMATION ENERGIES; GLOBAL MINIMA; HYDRIDE COMPLEXES; HYDRIDE SPECIES; HYDRIDE TRANSFER; HYDRIDE TRANSFERS; HYDRIDE-TRANSFER REACTION; ISOBUTANES; LIQUID ACIDS; METASTABLE INTERMEDIATE; MONOTONIC TREND; MORDENITES; NON-BONDING INTERACTIONS; OPTIMAL CATALYSTS; PERIODIC DENSITY FUNCTIONAL THEORY; REACTIVE SPECIES; SIZE DEPENDENT; SOLID ACID CATALYSTS; STERIC REPULSIONS; TRANSITION STATE; ZEOLITE PORES;

ACTIVATION ENERGY; ALKYLATION; BUTANE; CATALYSTS; DENSITY FUNCTIONAL THEORY; IONS; REACTION INTERMEDIATES; REACTION KINETICS; SILICATE MINERALS; ZEOLITES;

DISPERSIONS;

EID: 79952031691     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs1000619     Document Type: Article

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