Structural characterization of supported RhI(CO) 2/γ-Al2O3 catalysts by periodic DFT calculations

Journal of Physical Chemistry C

Volumn 117, Issue 38, 2013, Pages 19464-19470

  Roscioni, Otello M ^a,b   Dyke, John M ^a   Evans, John ^a  

^a UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

^b UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

MICROSCOPIC STRUCTURES; MINIMUM-ENERGY STRUCTURES; OCTAHEDRALLY COORDINATED; PERIODIC BOUNDARY CONDITIONS; PERIODIC DFT CALCULATION; RELATIVE ENERGIES; SQUARE-PLANAR COORDINATION; STRUCTURAL CHARACTERIZATION;

ALUMINA; ALUMINUM; ATOMS; DENSITY FUNCTIONAL THEORY; DOCKING; ELECTRONIC STATES; EXTENDED X RAY ABSORPTION FINE STRUCTURE SPECTROSCOPY; GEOMETRY; O RINGS; PROBES;

RHODIUM;

EID: 84885054560     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp405549k     Document Type: Article

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