期刊
JOURNAL OF CATALYSIS
卷 211, 期 1, 页码 1-5出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1006/jcat.2002.3741
关键词
gamma-alumina; oxide surfaces; catalyst support; DFT calculations; hydroxyl group; infrared analysis; Bronsted acidity; surface chlorination
Despite numerous experimental studies devoted to the acid-base properties of gamma-alumina, the precise nature of surface acid sites remains unsolved. Using density functional (DFT) calculations, we propose realistic models of gamma-alumina (110) and (100) surfaces accounting for hydroxylation/dehydroxylation processes induced by temperature effects. The vibrational analysis, based on DFT calculations, leads to an accurate assignment of the OH stretching frequencies observed by infrared (IR) spectroscopy. The extension to chlorinated surfaces, which brings new insights into the understanding of the role of dopes, is also addressed. (C) 2002 Elsevier Science (USA).
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