Colin W. Scherry, James A. Kaduk, Winnie Wong-Ng, Huong Giang T. Nguyen
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引用次数: 0
Abstract
The crystal structure of anhydrous Al-MFI (NH4) containing adsorbed Ar has been determined and refined using synchrotron X-ray powder diffraction data taken at 90 K, and optimized using density functional theory techniques. Six highly occupied Ar sites almost completely fill the pore volume of the zeolite. Changing the gas flow from Ar to He at 90 K decreases the Ar occupancies of all six sites, but two decrease more than the others. Warming the sample from 90 to 295 K in Ar flow results in further decreases in site occupancies, but five of the original six sites persist.
我们利用同步辐射 X 射线粉末衍射数据测定并完善了含有吸附 Ar 的无水 Al-MFI (NH4) 的晶体结构，并利用密度泛函理论技术对其进行了优化。六个高度占据的 Ar 位点几乎完全填满了沸石的孔隙。在开氏 90 度时，将气流从氩气改为氦气，会降低所有六个位点的氩气占有率，但其中两个位点的降低幅度更大。将样品在氩气流中的温度从 90 K 升至 295 K 会导致位点占有率进一步降低，但原来六个位点中的五个仍然存在。
Min Shi, Jingyu Gu, Hanjing Wu, Abdur Rauf, Talha Bin Emran, Zidan Khan, Saikat Mitra, Abdullah S M Aljohani, Fahad A Alhumaydhi, Yahya S Al-Awthan, Omar Bahattab, Muthu Thiruvengadam, Hafiz A R Suleria
期刊介绍：
Powder Diffraction is a quarterly journal publishing articles, both experimental and theoretical, on the use of powder diffraction and related techniques for the characterization of crystalline materials. It is published by Cambridge University Press (CUP) for the International Centre for Diffraction Data (ICDD).
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