Formation of n-hexane from methylcyclopentane via a metallacyclobutane intermediate at step sites of Pt surfaces: Mechanism from first-principles calculations

Journal of Catalysis

Volumn 299, Issue , 2013, Pages 146-149

  Zhao, Zhi Jian ^a   Moskaleva, Lyudmila V ^b   Rösch, Notker ^a,c  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF BREMEN   (Germany)

^c INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

Author keywords

DFT calculations; Metallacyclobutane; Methylcyclopentane; n Hexane; Pt based catalyst; Ring opening reaction; Selectivity

Indexed keywords

DFT CALCULATION; METALLACYCLOBUTANE; METHYLCYCLOPENTANE; N-HEXANE; PT-BASED CATALYST; RING OPENING REACTION;

CALCULATIONS; CATALYST SELECTIVITY; DENSITY FUNCTIONAL THEORY; HEXANE;

PLATINUM;

EID: 84873686687     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2012.11.033     Document Type: Article

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