Identification of Signals from Individual Crystallographic T-Sites of HBEA Zeolite Framework in 27Al MAS NMR Spectra

IF 1.3 4区工程技术 Q3 CHEMISTRY, ORGANIC

Petroleum Chemistry Pub Date : 2024-12-26 DOI:10.1134/S0965544124080024

I. A. Kostyukov, Yu. G. Kolyagin, A. A. Rybakov, A. V. Larin, I. I. Ivanova

引用次数: 0

Abstract

Based on quantum-chemical computation, a solution with periodic boundary conditions (PBC) was employed within density functional theory (DFT) simulations in order to assign the chemical shifts in the ²⁷Al MAS NMR spectra of Al-BEA (HBEA) zeolite (Si/Al = 31) to the individual crystallographic T-sites calculated for polymorph B of an identical zeolite. The results were compared both to relevant published reports (Si/Al = 71 and 75) and to the experimental data previously obtained by the authors for a mixture of polymorphs (Si/Al = 25). Deconvolution of the ²⁷Al MAS NMR spectrum into Al signals at different T-sites of polymorph B was compared to a similar deconvolution for polymorph A.

Abstract Image

查看原文本刊更多论文

27Al - MAS核磁共振光谱中HBEA分子筛框架单个晶体t位信号的识别

基于量子化学计算，在密度泛函理论（DFT）模拟中采用周期边界条件（PBC）求解，将Al- bea （HBEA）分子筛（Si/Al = 31） 27Al MAS NMR谱中的化学位移分配给同一沸石的多晶B所计算的单个晶体t位。将结果与相关发表的报告（Si/Al = 71和75）以及作者先前获得的混合多晶型的实验数据（Si/Al = 25）进行比较。将27Al MAS NMR谱在多晶型B的不同t位点反卷积成Al信号，并与多晶型a的类似反卷积进行了比较。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Petroleum Chemistry 工程技术-工程：化工

CiteScore

2.50

自引率

21.40%

发文量

102

审稿时长

6-12 weeks

期刊介绍： Petroleum Chemistry (Neftekhimiya), founded in 1961, offers original papers on and reviews of theoretical and experimental studies concerned with current problems of petroleum chemistry and processing such as chemical composition of crude oils and natural gas liquids; petroleum refining (cracking, hydrocracking, and catalytic reforming); catalysts for petrochemical processes (hydrogenation, isomerization, oxidation, hydroformylation, etc.); activation and catalytic transformation of hydrocarbons and other components of petroleum, natural gas, and other complex organic mixtures; new petrochemicals including lubricants and additives; environmental problems; and information on scientific meetings relevant to these areas. Petroleum Chemistry publishes articles on these topics from members of the scientific community of the former Soviet Union.