A computational study of the stretching frequencies of Bronsted acid sites in SAPO STA-7: preliminary comparison with infrared

摘要：

The acidity of the Bronsted sites in SAPO STA-7 material is investigated by atomistic simulation techniques. The long-range interactions mainly govern the acidity where as the short-range contributions have only a limited degree of influence. The calculated population of the OH stretching frequencies for a STA-7 sample with 4.8 silicon atoms per unit cell, predicts a broad distribution ranging from 3560 cm-1 to 3585 cm-1 which is confirmed by Infrared Spectroscopy.

作者: I. Déroche G. Maurin P. Llewellyn M. Castro P. A. Wright M. Bejblova J.Cejka

作者单位: Laboratoire LPMC UMR CNRS 5617, Université Montpellier II, Place E. Bataillon, 34095 Montpellier ced Laboratoire MADIREL, UMR CNRS 6121, Universit?de Provence, Centre St Jerome, Av.Escadrille Normandie School of Chemistry, University of St. Andrews, The Purdie Building, North Haugh, St Andrews, Fife U J. Heyrovsk(y) Institute of Physical Chemistry, Academy of Sciences of the Czech Republic,Dolejskova

会议类型: 国际会议

会议名称: 第15届国际分子筛大会

会议地点: 北京

会议语种:英文

在线出版日期: 2007-08-12（万方平台首次上网日期，不代表论文的发表时间）