Use of DFT to achieve a rational understanding of acid-basic properties of γ-alumina surfaces

Journal of Catalysis

Volumn 226, Issue 1, 2004, Pages 54-68

  Digne, M ^a,b   Sautet, P ^a   Raybaud, P ^b   Euzen, P ^b   Toulhoat, H ^b  

^a Laboratoire de Chimie Organique   (France)

^b IFP ENERGIES NOUVELLES   (France)

Author keywords

Alumina; Catalyst support; DFT calculations; Hydroxyl group; Infrared analysis; Oxide; Surface acid properties

Indexed keywords

ALUMINUM OXIDE; HYDROXYL GROUP; PYRIDINE;

AB INITIO CALCULATION; ACID BASE BALANCE; ADSORPTION; ARTICLE; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRON; INFRARED SPECTROSCOPY; MATHEMATICAL COMPUTING; MOLECULAR MODEL; MOLECULE; QUANTITATIVE ANALYSIS; SIMULATION; TEMPERATURE DEPENDENCE;

EID: 3042845370     PISSN: 00219517     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jcat.2004.04.020     Document Type: Article

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