Theoretical Studies on the Basicity of the Boron-substituted Zeolite Interacted by NH3

doi:10.3969/j.issn.0251-0790.2012.09.029

Abstract

Abstract:

The basicity of boron-substituted zeolite interacted by NH₃ was studied by theoretical calculations via density functional theory(DFT) method at the B3LYP/6-311++G(d,p) level. We found that the B-NH₂ group itself didn’t have high basicity. However, when the proton or Lewis acid was adsorbed to it, the coexisting Si-OH group contributed to the basicity by forming a hydrogen bond with B-NH₂. Besides, the Si-NH₂ group and the coexisting B-OH group cooperatively had rather high basicity. Thus, the boron-substituted zeolite interacted by NH₃, which contains the B-NH₂ together with B-OH groups and the Si-NH₂ together with B-OH groups, could be a kind of promising basic material.

Key words: Zeolite, Basicity, Density functional theory

CLC Number:

O641

TrendMD:

LIU Nan-Nan, DING Yi-Hong. Theoretical Studies on the Basicity of the Boron-substituted Zeolite Interacted by NH₃[J]. Chem. J. Chinese Universities, 2012, 33(09): 2043.

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Theoretical Studies on the Basicity of the Boron-substituted Zeolite Interacted by NH₃

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