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铝硅酸盐沸石结构研究——EXAFS 和 XRD 实验、STEM 显微术和 DFT 建模。

Structural Studies of Aluminated form of Zeolites-EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling.

机构信息

Faculty of Chemistry, Jagiellonian University, ul. Gronostajowa 2, 30-387 Kraków, Poland.

Małopolska Centre of Biotechnology, ul. Gronostajowa 7A, 30-387 Kraków, Poland.

出版信息

Molecules. 2021 Jun 10;26(12):3566. doi: 10.3390/molecules26123566.

DOI:10.3390/molecules26123566
PMID:34200976
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8230598/
Abstract

In this article, the results of computational structural studies on Al-containing zeolites, via periodic DFT + D modelling and FDM (Finite Difference Method) to solve the Schrödinger equation (FDMNES) for XAS simulations, corroborated by EXAFS (Extended X-ray Absorption Fine Structure) spectroscopy and PXRD (powder X-ray diffractometry), are presented. The applicability of Radial Distribution Function (RDF) to screen out the postulated zeolite structure is also discussed. The structural conclusions are further verified by HR-TEM imaging.

摘要

本文通过周期性密度泛函理论（DFT）+差分法（D）建模和有限差分法（FDM）求解薛定谔方程（FDMNES）进行 X 射线吸收光谱（XAS）模拟，结合扩展 X 射线吸收精细结构（EXAFS）光谱和粉末 X 射线衍射（PXRD），对含铝沸石的计算结构研究结果进行了阐述。还讨论了径向分布函数（RDF）在筛选假定沸石结构中的适用性。通过高分辨率透射电子显微镜（HR-TEM）成像进一步验证了结构结论。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/b2c45ba781cd/molecules-26-03566-g013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/412eefcc778e/molecules-26-03566-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/d39f2b3128d0/molecules-26-03566-g002.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/5f2ae3da1a81/molecules-26-03566-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/12b38cc956ef/molecules-26-03566-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/ba378bbdc126/molecules-26-03566-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/9ebfe80f3589/molecules-26-03566-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/d7b64e88366c/molecules-26-03566-g008a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/139dee0b302c/molecules-26-03566-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/c5541c0a49cc/molecules-26-03566-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/2546d87c8f70/molecules-26-03566-g011a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/4e254e745264/molecules-26-03566-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/b2c45ba781cd/molecules-26-03566-g013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/412eefcc778e/molecules-26-03566-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/d39f2b3128d0/molecules-26-03566-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/3f229760c09a/molecules-26-03566-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/5f2ae3da1a81/molecules-26-03566-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/12b38cc956ef/molecules-26-03566-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/ba378bbdc126/molecules-26-03566-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/9ebfe80f3589/molecules-26-03566-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/d7b64e88366c/molecules-26-03566-g008a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/139dee0b302c/molecules-26-03566-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/c5541c0a49cc/molecules-26-03566-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/2546d87c8f70/molecules-26-03566-g011a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/4e254e745264/molecules-26-03566-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9783/8230598/b2c45ba781cd/molecules-26-03566-g013.jpg

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