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Kinetic Modeling and Mechanisms For KINETIC MODELING AND MECHANISMS FOR CATALYTIC UPGRADE OF BIOMASS DERIVATIVES by Matthew A. Christiansen A dissertation submitted to the Faculty of the University of Delaware in partial fulfillment of the requirements for the degree of Doctor of Philosophy in Chemical Engineering Summer 2014 © 2014 Matthew A. Christiansen All Rights Reserved UMI Number: 3642300 All rights reserved INFORMATION TO ALL USERS The quality of this reproduction is dependent upon the quality of the copy submitted. In the unlikely event that the author did not send a complete manuscript and there are missing pages, these will be noted. Also, if material had to be removed, a note will indicate the deletion. UMI 3642300 Published by ProQuest LLC (2014). Copyright in the Dissertation held by the Author. Microform Edition © ProQuest LLC. All rights reserved. This work is protected against unauthorized copying under Title 17, United States Code ProQuest LLC. 789 East Eisenhower Parkway P.O. Box 1346 Ann Arbor, MI 48106 - 1346 KINETIC MODELING AND MECHANISMS FOR CATALYTIC UPGRADE OF BIOMASS DERIVATIVES by Matthew A. Christiansen Approved: __________________________________________________________ Abraham M. Lenhoff, Ph.D. Chair of the Department of Chemical and Biomolecular Engineering Approved: __________________________________________________________ Babatunde A. Ogunnaike, Ph.D. Dean of the College of Engineering Approved: __________________________________________________________ James G. Richards, Ph.D. Vice Provost for Graduate and Professional Education I certify that I have read this dissertation and that in my opinion it meets the academic and professional standard required by the University as a dissertation for the degree of Doctor of Philosophy. Signed: __________________________________________________________ Dionisios G. Vlachos, Ph.D. Professor in charge of dissertation I certify that I have read this dissertation and that in my opinion it meets the academic and professional standard required by the University as a dissertation for the degree of Doctor of Philosophy. Signed: __________________________________________________________ Michael T. Klein, Sc.D. Member of dissertation committee I certify that I have read this dissertation and that in my opinion it meets the academic and professional standard required by the University as a dissertation for the degree of Doctor of Philosophy. Signed: __________________________________________________________ Bingjun Xu, Ph.D. Member of dissertation committee I certify that I have read this dissertation and that in my opinion it meets the academic and professional standard required by the University as a dissertation for the degree of Doctor of Philosophy. Signed: __________________________________________________________ Raymond J. Gorte, Ph.D. Member of dissertation committee I certify that I have read this dissertation and that in my opinion it meets the academic and professional standard required by the University as a dissertation for the degree of Doctor of Philosophy. Signed: __________________________________________________________ Douglas J. Doren, Ph.D. Member of dissertation committee ACKNOWLEDGMENTS First of all, I thank my advisor Professor Dion Vlachos for all of the mentoring, instruction, and time he provided while I pursued my degree at UD. His efforts to provide a well-rounded education for the members of his group are seldom duplicated in academia, and it has been a privilege to work with him. I am also grateful to Professors Jingguang Chen, Michael Klein, Bingjun Xu, Raymond Gorte, and Douglas Doren who, having each served as members of my committee at various times, provided valuable guidance and feedback. I thank the National Science Foundation and the U.S. Department of Energy for funding my research, the latter in connection with the Catalysis Center for Energy Innovation (CCEI). I am also grateful to have had access to computational resources through the Teragrid project, the Extreme Science and Engineering Discovery Environment (XSEDE), and the National Energy Research Scientific Computing Center (NERSC). A number of other individuals have been especially helpful while I have carried out my graduate work. Sheila Boulden, Gina Frushon, Marguerite Mahoney, and Kathie Young have collectively helped me with the ins and outs of logistical and departmental matters more times than I can count, for which I am very grateful. I thank Dr. Jeffrey Frey and many others in UD IT for their efforts to administer the computer clusters and answer my questions. I sincerely thank Professor Giannis Mpourmpakis, Professor Michail Stamatakis, Professor Rafael Catapan, Dr. Stavros Caratzoulas, and Dr. Glen Jenness for the wonderful collaborations and discussions we have had. I am very grateful to Dr. Michael Salciccioli for technical guidance as I v learned microkinetic modeling and for regular mentoring discussions. Dr. Nasser Abukhdeir, Dr. Ying Chen, Dr. Danielle Hansgen, Dr. Bill Lonergan, Dr. Jake McGill, Dr. Matthew Mettler, Nima Nikbin, Dr. Jonathan Sutton, Dr. Sarah Tupy, and Vassili Vorotnikov graciously offered their time for discussions and provided valuable guidance and advice on everything from coursework and calculations to paper writing and presentations. I also thank Hannah Phillips for the work she did during a summer research project. On a personal note, I am very grateful to my family for their support as I have pursued my degree. My wife Carrie and my daughter Grace always encouraged and motivated me to do my best. Likewise, my parents David and Cindy taught me from early on to go after challenges and to persevere. I am also grateful to God, my Heavenly Father, for guidance and support in all aspects of my life. vi TABLE OF CONTENTS LIST OF TABLES ........................................................................................................ xi LIST OF FIGURES ..................................................................................................... xiv ABSTRACT .............................................................................................................. xxiii Chapter 1 INTRODUCTION .............................................................................................. 1 1.1 Biomass Utilization for Chemicals Production ......................................... 1 1.2 Fundamental Kinetic Modeling: Capabilities and Challenges .................. 2 1.3 Dissertation Scope and Structure ............................................................... 5 2 KINETIC MODELING METHODOLOGY ...................................................... 8 2.1 Transition State Theory, Collision Theory, and Rate Constants ............... 9 2.2 Density Functional Theory Calculations ................................................. 11 2.2.1 Exchange-Correlation Functionals .............................................. 12 2.2.2 Systems with Periodic Symmetry ................................................ 13 2.2.3 Transition State Searches ............................................................ 13 2.2.4 Calculation of Vibrational Frequencies ....................................... 14 2.2.5 Density of States Analysis ........................................................... 15 2.2.6 Calculation of Energetics and Coverage Effects ......................... 15 2.3 Computing Thermodynamic State Properties ......................................... 17 2.4 Thermodynamic Consistency .................................................................. 19 2.5 Semi-empirical Correlations: Brønsted-Evans-Polanyi Relationships .... 21 2.6 Multi-site Kinetics ................................................................................... 22 2.7 Analysis Tools for Microkinetic Modeling ............................................. 22 2.7.1 Rates in Microkinetic Modeling .................................................. 23 2.7.2 Reaction Path Analysis and Partial Equilibrium Analysis .......... 24 2.7.3 Rate-Determining Steps (RDS) and Most Abundant Surface Intermediates (MASI) .................................................................. 25 2.7.4 Model Reduction ......................................................................... 26 2.8 Acknowledgments ................................................................................... 27 vii 3 MICROKINETIC MODELING OF Pt-CATALYZED ETHYLENE GLYCOL STEAM REFORMING ................................................................... 28 3.1 Introduction ............................................................................................. 28 3.2 Model Development ................................................................................ 30 3.3 Model Assessment and Analysis ............................................................. 36 3.4 Conclusions ............................................................................................. 46 3.5 Acknowledgments ................................................................................... 47 4 DFT-COMPUTED MECHANISMS OF ETHYLENE AND DIETHYL ETHER FORMATION FROM ETHANOL ON γ-Al2O3(100) ....................... 48 4.1 Introduction ............................................................................................. 48 4.2 Computational Methods .......................................................................... 50 4.3 Adsorbate Stability and Structure ............................................................ 51 4.4 Reaction Energetics and Kinetics ............................................................ 59 4.4.1
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