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Peng Guo - DiVA portal 911097/... Theoretical Chemistry and Biology KTH Royal Institute of...

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  • S t r u c t u r e D e t e r m i n a t i o n a n d P r e d i c t i o n o f Z e o l i t e s

    - A C o m b i n e d S t u d y b y E l e c t r o n D i f f r a c t i o n , P o w d e r

    X - R a y D i f f r a c t i o n a n d D a t a b a s e M i n i n g

    Peng Guo

  • Structure Determination and Prediction of Zeolites -- A Combined Study by Electron Diffraction, Powder X-Ray Diffraction

    and Database Mining

    Peng Guo

    郭鹏

  • Doctoral Thesis 2016

    Department of Materials and Environmental Chemistry

    Arrhenius Laboratory, Stockholm University

    SE-106 91 Stockholm, Sweden

    Cover:

    An old zeolite ZSM-25 is woke up by an alarm

    Faculty opponent:

    Prof. Christine Kirschhock

    Center for Surface Chemistry and Catalysis

    KU Leuven

    Belgium

    Evaluation committee:

    Dr. Johanne Mouzon

    Department of Civil, Environmental and Natural Resources Engineering

    Luleå University of Technology

    Prof. Vadim Kassler

    Department of Chemistry and Biotechnology

    Swedish University of Agricultural Sciences

    Dr. German Salazar Alvarez

    Department of Materials and Environmental Chemistry

    Stockholm University

    Substitute:

    Dr. Mårten Ahlquist

    Theoretical Chemistry and Biology

    KTH Royal Institute of Technology

    ©Peng Guo, Stockholm University 2016

    ISBN 978-91-7649-384-7

    Printed by Holmbergs, Malmö 2016

    Distributor: Department of Materials and Environmental Chemistry

  • A shrewd and ambitious life needs no explanation.

    ---Yong-hao Luo (罗永浩)

    To my family

  • Abstract

    Zeolites are crystalline microporous aluminosilicates with well-defined cavi-

    ties or channels of molecular dimensions. They are widely used for applica-

    tions such as gas adsorption, gas storage, ion exchange and catalysis. The

    size of the pore opening allows zeolites to be categorized into small, medium,

    large and extra-large pore zeolites. A typical zeolite is the small pore sili-

    coaluminophosphate SAPO-34, which is an important catalyst in the MTO

    (methanol-to-olefin) process. The properties of zeolite catalysts are deter-

    mined mainly by their structures, and it is therefore important to know the

    structures of these materials to understand their properties and explore new

    applications.

    Single crystal X-ray diffraction has been the main technique used to de-

    termine the structures of unknown crystalline materials such as zeolites. This

    technique, however, can be used only if crystals larger than several micro-

    metres are available. Powder X-ray diffraction (PXRD) is an alternative

    technique to determine the structures if only small crystals are available.

    However, peak overlap, poor crystallinity and the presence of impurities

    hinder the solution of structures from PXRD data. Electron crystallography

    can overcome these problems. We have developed a new method, which we

    have called “rotation electron diffraction” (RED), for the automated collec-

    tion and processing of three-dimensional electron diffraction data. This the-

    sis describes how the RED method has been applied to determine the struc-

    tures of several zeolites and zeolite-related materials. These include two

    interlayer expanded silicates (COE-3 and COE-4), a new layered zeolitic

    fluoroaluminophosphate (EMM-9), a new borosilicate (EMM-26), and an

    aluminosilicate (ZSM-25). We have developed a new approach based on

    strong reflections, and used it to determine the structure of ZSM-25, and to

    predict the structures of a series of complex zeolites in the RHO family. We

    propose a new structural principle that describes a series of structurally relat-

    ed zeolites known as “embedded isoreticular zeolite structures”, which have

    expanding unit cells. The thesis also summarizes several common structural

    features of zeolites in the Database of Zeolite Structures.

    Key words: zeolites, rotation electron diffraction, structure determination,

    structure prediction, strong reflections approach

  • List of papers

    Paper I:

    Ab initio structure determination of interlayer expanded zeolites by

    single crystal rotation electron diffraction

    Peng Guo, Leifeng Liu, Yifeng Yun, Jie Su, Wei Wan, Hermann Gies, Hai-

    yan Zhang, Feng-Shou Xiao and Xiaodong Zou. Dalton Trans., 2014, 43,

    10593–10601.

    Scientific contributions: I conducted the TEM work, carried out the structure

    solution, made the Rietveld refinement, wrote and corrected the manuscript.

    Paper II:

    Synthesis and structure determination of a layered zeolitic fluoroalumi-

    nophosphate and its transformation to a three-dimensional zeolite

    framework

    Peng Guo, Guang Cao, Mobae Afeworki, YifengYun, Junliang Sun, Jie Su,

    Wei Wan and Xiaodong Zou. In manuscript

    Scientific contributions: I conducted the TEM work, carried out the structure

    solution, made the Rietveld refinement, and wrote the manuscript.

    Paper III:

    EMM-26: a two-dimensional medium pore borosilicate zeolite with

    10×10 ring channels solved by rotation electron diffraction

    Peng Guo, Karl Strohmaier, Hilda Vroman, Mobae Afeworki, Peter I. Ra-

    vikovitch, Charanjit S. Paur, Junliang Sun, Allen Burton and Xiaodong Zou.

    In manuscript

    Scientific contributions: I conducted the TEM work, carried out the structure

    solution, made the Rietveld refinement, and wrote the manuscript.

    Paper IV:

    A zeolite family with expanding structural complexity and embedded

    isoreticular structures

  • Peng Guo#, Jiho Shin#, Alex G. Greenaway, Jung Gi Min, Jie Su, Hyun

    June Choi, Leifeng Liu, Paul A. Cox, Suk Bong Hong, Paul A. Wright and

    Xiaodong Zou. Nature, 2015, 524, 74–78. (# Equal contribution)

    Scientific contributions: I conducted the TEM work, carried out the structure

    solution and structure prediction work, made the Rietveld refinements, wrote

    and corrected the manuscript.

    Paper V:

    Targeted Synthesis of Two Super-Complex Zeolites with Embedded

    Isoreticular Structures

    Jiho Shin, Hongyi Xu, Seungwan Seo, Peng Guo, Jung Gi Min,Jung Cho,

    Paul A. Wright, Xiaodong Zou and Suk Bong Hong. Angew. Chem. Int. Ed.,

    2016, DOI: 10.1002/anie.201510726.

    Scientific contributions: I predicted structural models and wrote the struc-

    ture prediction part of the manuscript.

    Paper VI:

    On the relationship between unit cells and channel systems in high silica

    zeolites with the "butterfly" projection

    Peng Guo, Wei Wan, Lynne McCusker, Christian Baerlocher and Xiaodong

    Zou. Z. Kristallogr., 2015, 230, 5, 301–309.

    Scientific contributions: I identified the related structures, analyzed them,

    wrote and corrected the manuscript.

    Papers not included in the thesis

    Paper VII:

    The Use of Porous Palladium(II)-polyimine in Cooperatively- catalyzed

    Highly Enantioselective Cascade Transformations

    Chao Xu, Luca Deiana, Samson Afewerki, Celia Incerti-Pradillos, Oscar

    Córdova, Peng Guo, Armando Córdova, and Niklas Hedin. Adv. Synth.

    Catal., 2015, 357, 2150–2156

    Scientific contributions: I conducted the TEM work.

    Paper VIII:

  • Fabrication of novel g-C3N4/nanocage ZnS composites with enhanced

    photocatalytic activities under visible light irradiation

    Jing Wang, Peng Guo, Qiangsheng Guo, Pär G. Jönsson and Zhe Zhao.

    CrystEngComm, 2014, 16, 4485–4492.

    Scientific contributions: I conducted the TEM work and corrected the manu-

    script.

    Paper IX:

    Visible light-driven g-C3N4/m-Ag2Mo2O7 composite photocatalysts: syn-

    thesis, enhanced activity and photocatalytic mechanism

    Jing Wang, Peng Guo, Maofeng Dou, Jing Wang, Yajuan Cheng, Pär G.

    Jönsson and Zhe Zhao. RSC Adv., 2014, 4, 51008–51015.

    Scientific contributions: I conducted the TEM work and corrected the manu-

    script.

    Paper X:

    Rapid sintering of silicon nitride foams decorated with one-dimensional

    nanostructures by intense thermal radiation

    Duan Li, Elisângela Guzi de Moraes, Peng Guo, Ji Zou, Junzhan Zhang,

    Paolo Colombo and Zhijian Shen. Sci. Technol. Adv. Mater., 2014, 15,

    045003–04509.

    Scientific contributions: I conducted the TEM work and corrected the manu-

    script.

    Paper XI:

    One-pot Synthesis of Metal-Organic Frameworks with Encapsulated

    Target Molecules and Their Applications for Controlled Drug Delivery

    Haoquan Zheng, Yuning Zhang, Leifeng Liu, Wei Wan, Peng Guo, Andreas

    M. Nyström and Xiaodong Zou. J. Am. Chem. Soc., 2016, 138, 962–968

    Scientific contributions: Haoquan and I identified this unique material.

    Paper XII:

    Two ligand-length-tunable interpenetrating coordination networks with

    stable Zn2 uni

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