期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 41, 页码 27873-27882出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp05088j
关键词
-
资金
- German Research Foundation (DFG) through Collaborative Research Center [CRC 1109]
Hybrid quantum mechanics: molecular mechanics (QM/MM) calculations of absolute deprotonation energies are performed with periodic boundary conditions for Bronsted sites of aluminosilicate bilayers with various Al/Si ratios (two-dimensional zeolite). The supercell method is applied and density functional theory is used. Much lower values are obtained (1042, 1069 and 1091 kJ mol(-1) for Al/Si = 1/63, 1/7 and 1/3, respectively) than those for bulk zeolites (1233 kJ mol(-1) for H-chabazite with Al/Si = 1/11). We ascribe the much lower deprotonation energy to the smaller effective dielectric constant (1.6-1.9) of an ultra-thin dielectric in a vacuum compared to that of the corresponding bulk systems (3.0 for H-chabazite), which leads to a better stabilization of the charge created upon deprotonation.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据