Faculty Directory
Randall Q. Snurr

Chair of Chemical and Biological Engineering

John G. Searle Professor of Chemical and Biological Engineering

Contact

2145 Sheridan Road
CAT 121
Evanston, IL 60208-3109

847-467-2977Email Randall Snurr

Website

Snurr Research Group


Departments

Chemical and Biological Engineering

Education

Ph.D. Chemical Engineering, University of California, Berkeley, CA

B.S.E. Chemical Engineering (magna cum laude), University of Pennsylvania, Philadelphia, PA


Research Interests

Molecular modeling, adsorption, separations, catalysis, energy and sustainability

Our research focuses on adsorption, diffusion, and catalysis in nanoporous materials. We are interested in novel materials such as metal-organic frameworks (MOFs), as well as traditional materials such as zeolites that are already widely used in industry. Porous materials with well-controlled structures at the nanoscale can be extremely useful because of their ability to recognize and discriminate between adsorbed molecules. This leads to applications of nanoporous materials in adsorption separations, catalysis, membrane processes, sensing, and energy storage. 

Most of the projects in our group are aimed at solving problems related to energy and sustainability.  Examples include development of materials to store hydrogen for fuel cell vehicles, development of materials for capturing carbon dioxide from power plant flue gas (carbon capture and sequestration), development of energy-efficient separations, and development of highly selective catalysts for green chemistry processes.

To address these problems, we use powerful molecular modeling techniques. Our goal is to develop a better understanding of surface interactions and dynamics in nanoporous materials and to exploit this molecular-level information to develop new, highly-selective processes in adsorption separations, catalysis, and energy storage. Another goal of our research is to develop new simulation methods that can handle an ever-broader range of time and length scales to address important problems that cannot be simulated with current techniques. We also collaborate closely with experimental research groups.


Selected Publications

  • Andrew S. Rosen, Justin M Notestein, Randall Q Snurr, “Structure-Activity Relationships That Identify Metal-Organic Framework Catalysts for Methane Activation”, ACS Catalysis, (2019)
  • Karson T. Leperi, Yongchul G. Chung, Fengqi You, Randall Q Snurr, “Development of a General Evaluation Metric for Rapid Screening of Adsorbent Materials for Postcombustion CO2 Capture”, ACS Sustainable Chemistry and Engineering, (2019)
  • Matthew L. Mendonca, Randall Q Snurr, “Screening for Improved Nerve Agent Simulants and Insights into Organophosphate Hydrolysis Reactions from DFT and QSAR Modeling”, Chemistry - A European Journal, (2019)
  • Haoyuan Chen, Zhijie Chen, Lin Zhang, Peng Li, Jian Liu, Louis R. Redfern, Shinya Moribe, Qun Cui, Randall Q Snurr, Omar k Farha, “Toward Design Rules of Metal-Organic Frameworks for Adsorption Cooling”, Chemistry of Materials, (2019)
  • Benjamin J. Bucior, N. Scott Bobbitt, Timur Islamoglu, Subhadip Goswami, Arun Gopalan, Taner Yildirim, Omar k Farha, Neda Bagheri, Randall Q Snurr, “Energy-based descriptors to rapidly predict hydrogen storage in metal-organic frameworks”, Molecular Systems Design and Engineering, (2019)
  • Peyman Z. Moghadam, Timur Islamoglu, Subhadip Goswami, Jason Exley, Marcus Fantham, Clemens F. Kaminski, Randall Q Snurr, Omar k Farha, David Fairen-Jimenez, “Computer-aided discovery of a metal-organic framework with superior oxygen uptake”, Nature Communications, (2018)
  • Hongda Zhang, Randall Q Snurr, “Computational Study of Water Adsorption in the Hydrophobic Metal-Organic Framework ZIF-8”, Journal of Physical Chemistry C, (2017)
  • Peyman Z. Moghadam, Joshua F. Ivy, Ravi K. Arvapally, Antonio M. Dos Santos, John C. Pearson, Li Zhang, Emmanouil Tylianakis, Pritha Ghosh, Iain W.H. Oswald, Ushasree Kaipa, Xiaoping Wang, Angela K. Wilson, Randall Q. Snurr, Mohammad A. Omary, “Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation”, Chemical Science, (2017)
  • Yongchul G. Chung, Peng Bai, Maciej Haranczyk, Karson T. Leperi, Peng Li, Hongda Zhang, Timothy C. Wang, Tim Duerinck, Fengqi You, Joseph T. Hupp, Omar K. Farha, J. Ilja Siepmann, Randall Q. Snurr, “Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation”, Chemistry of Materials, (2017)
  • Pravas Deria, Diego A. Gmez-Gualdrn, Idan Hod, Randall Q. Snurr, Joseph T. Hupp, Omar K. Farha, “Framework-Topology-Dependent Catalytic Activity of Zirconium-Based (Porphinato)zinc(II) MOFs”, Journal of the American Chemical Society, (2016)
  • RB Getman;JH Miller;K Wang;RQ Snurr, “Metal Alkoxide Functionalization in Metal-Organic Frameworks for Enhanced Ambient-Temperature Hydrogen Storage”, Journal of Physical Chemistry C, (2011)
  • CY Lee;YS Bae;NC Jeong;OK Farha;AA Sarjeant;CL Stern;P Nickias;RQ Snurr;JT Hupp;ST Nguyen, “Kinetic Separation of Propene and Propane in Metal-Organic Frameworks: Controlling Diffusion Rates in Plate-Shaped Crystals via Tuning of Pore Apertures and Crystallite Aspect Ratios”, Journal of the American Chemical Society, (2011)
  • OK Farha;AO Yazaydin;I Eryazici;CD Malliakas;BG Hauser;MG Kanatzidis;ST Nguyen;RQ Snurr;JT Hupp, “De novo synthesis of a metal-organic framework material featuring ultrahigh surface area and gas storage capacities”, Nature Chemistry, (2010)
  • YS BAE;AM SPOKOYNY;OK FARHA;RQ SNURR;JT HUPP;CA MIRKIN, “Separation of gas mixtures using Co(II) carborane-based porous coordination polymers”, Chemical Communications, (2010)
  • ... BG Hauser, MG Kanatzidis, SBT Nguyen, RQ Snurr ..., “De novo synthesis of a metal?organic framework material featuring ultrahigh surface area and gas storage capacities”, Nature Chemistry, (2010)
  • XY Bao;LJ Broadbelt;RQ Snurr, “Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks”, Physical Chemistry Chemical Physics, (2010)
  • H Furukawa;N Ko;YB Go;N Aratani;SB Choi;E Choi;AO Yazaydin;RQ Snurr;M O'Keeffe;J Kim;OM Yaghi, “Ultrahigh Porosity in Metal-Organic Frameworks”, Science, (2010)
  • T DUREN;YS BAE;RQ SNURR, “Using molecular simulation to characterise metal-organic frameworks for adsorption applications”, Chemical Society Reviews, (2009)
  • YS BAE;D DUBBELDAM;A NELSON;KS WALTON;JT HUPP;RQ SNURR, “Strategies for Characterization of Large-Pore Metal-Organic Frameworks by Combined Experimental and Computational Methods”, Chemistry of Materials, (2009)
  • CY SUNG;LJ BROADBELT;RQ SNURR, “QM/MM Study of the Effect of Local Environment on Dissociative Adsorption in BaY Zeolites”, Journal of Physical Chemistry C, (2009)
  • AO YAZAYDIN;RQ SNURR;TH PARK;K KOH;J LIU;MD LEVAN;AI BENIN;P JAKUBCZAK;M LANUZA;DB GALLOWAY;JJ LOW;RR WILLIS, “Screening of Metal-Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach”, Journal of the American Chemical Society, (2009)
  • R SNURR, “Putting the squeeze on hydrogen”, NATURE CHEMISTRY, (2009)
  • Bae, Y. S.; Farha, O. K.; Spokoyny, A. M.; Mirkin, C. A.; Hupp, J. T.; Snurr, R. Q., “Carborane-based metal-organic frameworks as highly selective sorbents for CO2 over methane.”, Chemical Communications, (2008)
  • Ryan, P.; Broadbelt, L. J.; Snurr, R. Q., “Is catenation beneficial for hydrogen storage in metal-organic frameworks?.”, Chemical Communications, (2008)
  • Walton, K. S.; Millward, A. R.; Dubbeldam, D.; Frost, H.; Low, J. J.; Yaghi, O. M.; Snurr, R. Q., “Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks.”, Journal of the American Chemical Society, (2008)
  • Duren, T.; Millange, F.; Ferey, G.; Walton, K. S.; Snurr, R. Q., “Calculating geometric surface areas as a characterization tool for metal-organic frameworks.”, Journal of Physical Chemistry C, (2007)
  • Frost, H.; Snurr, R. Q., “Design requirements for metal-organic frameworks as hydrogen storage materials.”, Journal of Physical Chemistry C, (2007)