Elementary steps in acetone condensation reactions catalyzed by aluminosilicates with diverse void structures

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• 作者：Stanley Herrmann ; Enrique Iglesia ; ^{iglesia@cchem.berkeley.edu} ; ^{iglesia@berkeley.edu}
• 关键词：Aldol condensation mechanism ; Solid Br&oslash ; nsted acids ; Confinement effects ; Density functional theory ; van der Waals stabilization
• 刊名：Journal of Catalysis
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：346
• 期：Complete
• 页码：134-153
• 全文大小：2860 K
• 卷排序：346

文摘

H2 and Pt prevent deactivation and unselective β-scission routes. Condensation rates are limited by CC formation at H+ saturated with H-bonded acetone. Turnover rates are highest when voids and transition states optimize van der Waals contacts. Lennard-Jones potentials give dispersion energies that accurately describe reactivity.