Research

Catalytic science will play a critical role in developing alternative energy sources and new conversion technologies for the 21st century. Our goal is to develop catalytic technologies that solve a key piece of this challenge by efficiently controlling hydrocarbon-based reaction pathways important in energy conversion and use, chemical synthesis, and environmental control. With these goals in mind our research focuses on developing new catalytic conversion technologies for renewable biomass-derived feedstocks and activation of light alkanes that are major constituents of natural gas.

The functional characterization of reactivity is accomplished by isotopic tracer and transient studies, chemical transient methods, and steady-state kinetic measurements to determine the evolution of surface species and reaction intermediates prevalent under reaction conditions. These kinetics and mechanistic studies are complemented by general structural and chemical characterization studies using x-ray diffraction, electron microscopy, porosity measurements, thermal analysis techniques and infrared and nuclear magnetic resonance spectroscopies. In intimate collaboration with these experimental studies, computational studies using density functional theory are done to examine molecule-surface interactions and chemical rearrangements relevant for these chemistries.

Our integrated experimental and theoretical approach lies at the crossroads of materials synthesis, computational catalysis and catalytic chemistry and aims to advance our ability to understand, design and control chemical transformations using catalysis.

Group members

Principal investigator

Aditya Bhan

B.Tech. Chemical Engineering, Indian Institute of Technology Kanpur, 2000
Ph.D. Chemical Engineering, Purdue University, 2005

abhan AT umn DOT edu



Graduate students

Sukaran Arora

B.Tech. Chemical Engineering, Indian Institute of Technology Delhi, 2014

Methanol-to-olefins conversion on zeolite/zeotype catalysts

arora115 AT umn DOT edu


Linh Bui

B.S. Chemical Engineering, Massachusetts Institute of Technology, 2013
B.S. Chemistry, Massachusetts Institute of Technology, 2013

Propylene oxidation over multi-component mixed metal oxide catalysts

buixx130 AT umn DOT edu


Brandon Foley

B.S. Chemical Engineering, University of Wisconsin Madison, 2014

Methanol-to-hydrocarbons

foley352 AT umn DOT edu


Udit Gupta

B.Tech. Chemical Engineering, Indian Institute of Technology Roorkee, 2010

Mechanistic modeling of complex reaction systems through reaction network generation

gupta117 AT umn DOT edu


Andrew Hwang

B.S. Chemical and Biomolecular Engineering, University of California Berkeley, 2013

Methanol-to-hydrocarbons

hwan0177 AT umn DOT edu


Anurag Kumar

B.Tech. Chemical Engineering, Indian Institute of Technology Madras, 2012

Vapor phase hydrodeoxygenation of lignin derived compounds over transition metal catalysts

kumar138 AT umn DOT edu


Jacob Miller

B.S.E. Chemical Engineering, Princeton University, 2015

Partial oxidation of acrolein to acrylic acid on mixed metal oxide catalysts

mill6866 AT umn DOT edu


Costas Papageorgiou

Diploma Chemical Engineering, University of Patras, 2016

papag011 AT umn DOT edu


Matt Simons

M.Eng. Chemical Engineering, Imperial College London, 2016

simo0642 AT umn DOT edu


Mark Sullivan

B.S. Chemical Engineering, University of Notre Dame, 2012

Hydrodeoxygenation of biomass-derived oxygenates over molybdenum carbide catalysts

sulli931 AT umn DOT edu


Postdoctoral scholars

Praveen Bollini

Ph.D. Chemical Engineering, Georgia Institute of Technology, 2013
B.E. Chemical Engineering, University of Mumbai, 2008

Methanol-to-olefins conversion on zeotype materials

pbollini AT umn DOT edu


Cha-Jung Chen

Ph.D. Chemical Engineering, University of Minnesota, 2016
B.S.E. Chemical Engineering, National Taiwan University, 2011

Ethylene epoxidation over promoted silver catalysts

chenx990 AT umn DOT edu


Undergraduate students

Blake Johnson

B.S. Chemical Engineering, University of Minnesota, 2019 (expected)

Mechanistic investigation of aromatic dealkylation in methanol-to-olefins catalysis

joh12430 AT umn DOT edu


Sohan Phadke

B.S. Chemical Engineering, University of Minnesota, 2017 (expected)
B.S. Chemistry, University of Minnesota, 2018 (expected)

Acetic acid hydrodeoxygenation over molybdenum carbide catalysts

phadk014 AT umn DOT edu


Alumni

Mark Bachrach (Postdoc 2016)
Alcohol dehydration on Group IV metal oxide formulations
Northwestern University

Minje Kang (Ph.D. 2016)
Mechanism and site requirements for alcohol dehydration on alumina materials
KAIST

Rachit Khare (Ph.D. 2016)
Understanding the mechanism of methanol to hydrocarbons conversion on zeolite catalysts
Technical University of Munich

Joseph DeWilde (Ph.D. 2016)
Mechanisms and site requirements of light olefin synthesis and conversion on metal oxide catalysts
The Dow Chemical Company

Wen-Sheng Lee (Postdoc 2014)
Hydrodeoxygenation of lignin derived compounds over transition metal catalysts
The Dow Chemical Company

Mark Mazar (Ph.D. 2014)
Theoretical investigation of C-C bond formation and cleavage reactions over zeolites

Jeremy Bedard (Ph.D. 2014)
Catalytic deoxygenation of biomass surrogates over Mo/ZSM-5
ExxonMobil Chemical

Dario Prieto-Centurion (Postdoc 2014)
Product selectivity control in methanol-to-olefins conversion
Sabic

Samia Ilias (Ph.D. 2013)
Mechanistic studies of methanol-to-hydrocarbons conversion over H-ZSM-5
ExxonMobil

Samuel Blass (Ph.D. 2013)
Biomass upgrading in staged autothermal reactors with multifunctional catalysts
U.S. Government

Ian Hill (Ph.D. 2013)
Olefin methylation by dimethyl ether over acidic zeolites
Gustavus Adolphus College

Srinivas Rangarajan (Ph.D. 2013)
Development and application of computational tools for modeling complex reaction networks
University of Wisconsin

Dongxia Liu (Postdoc 2012)
Single-unit-cell thick zeolites
University of Maryland

Do-Young Hong (Postdoc 2012)
Alcohol dehydration on γ-alumina
Korea Research Institute of Chemical Technology


Hsu Chiang (Ph.D. 2012)
Conversion of biomass into chemicals
The Dow Chemical Company

Elizabeth Mallon (Ph.D. 2012)
Adsorption and mechanistic catalysis of functionalized molecules on zeolites
Intel

Michael Skinner (M.S. 2010)
Biomass processing in an autothermal reactor in millisecond contant times
General Mills

Publications

2017

Hwang, A. and Bhan, A., "Bifunctional strategy coupling Y2O3-catalyzed alkanal decomposition with methanol-to-olefins catalysis for enhanced lifetime", ACS Catalysis 7 (2017) 4417, 10.1021/acscatal.7b00894

Khare, R., Liu, Z., Han, Y., and Bhan, A., "A mechanistic basis for the effect of aluminum content on ethene selectivity in methanol-to-hydrocarbons conversion on HZSM-5", Journal of Catalysis 348 (2017) 300, 10.1016/j.jcat.2017.02.022

Wang, S., Agirrezabal-Telleria, I., Bhan, A., Simonetti, D., Takanabe, K., and Iglesia, E., "Catalytic routes to fuels from C1 and oxygenate molecules", Faraday Discussions 197 (2017) 9-39, 10.1039/C7FD00018A

Hwang, A., Kumar, M., Rimer, J. D., and Bhan, A., "Implications of methanol disproportionation on catalyst lifetime for methanol-to-olefins conversion by HSSZ-13", Journal of Catalysis 346 (2017) 154, 10.1016/j.jcat.2016.12.003

Chen, C.-J. and Bhan, A., "Mo2C modification by CO2, H2O, and O2: Effects of oxygen content and oxygen source on rates and selectivity of m-cresol hydrodeoxygenation", ACS Catalysis 7 (2017) 1113, 10.1021/acscatal.6b02762


2016

Gupta, U., Heo, S., Bhan, A., and Daoutidis, P., "Time scale decomposition in complex reaction systems: A graph theoretic analysis", Computers and Chemical Engineering 95 (2016) 170, 10.1016/j.compchemeng.2016.09.011

Sullivan, M. M. and Bhan, A., "Acid site densities and reactivity of oxygen-modified transition metal carbide catalysts", Journal of Catalysis 344 (2016) 53, 10.1016/j.jcat.2016.09.012

Bui, L., Chakrabarti, R., and Bhan, A., "Mechanistic origins of unselective oxidation products in the conversion of propylene to acrolein on Bi2Mo3O12", ACS Catalysis 6 (2016) 6567, 10.1021/acscatal.6b01830

Kang, M. and Bhan, A., "Kinetics and mechanisms of alcohol dehydration pathways on alumina materials", Catalysis Science and Technology 6 (2016) 6667, 10.1039/C6CY00990E

Lu, Q., Chen, C.-J., Luc, W., Chen, J. G., Bhan, A., and Jiao, F., "Ordered mesoporous metal carbides with enhanced anisole hydrodeoxygenation selectivity", ACS Catalysis 6 (2016) 3506, 10.1021/acscatal.6b00303

Khare, R., Arora, S. S., and Bhan, A., "Implications of cofeeding acetaldehyde on ethene selectivity in methanol-to-hydrocarbons conversion on MFI and its mechanistic interpretation", ACS Catalysis 6 (2016) 2314, 10.1021/acscatal.5b02818

Hwang, A., Prieto-Centurion, D., and Bhan, A., "Isotopic tracer studies of methanol-to-olefins conversion over HSAPO-34: The role of the olefins-based catalytic cycle", Journal of Catalysis 337 (2016) 52, 10.1016/j.jcat.2016.01.021

Sullivan, M. M., Chen, C.-J., and Bhan, A., "Catalytic deoxygenation on transition metal carbide catalysts", Catalysis Science and Technology 6 (2016) 602, 10.1039/C5CY01665G

Sullivan, M. M. and Bhan, A., "Acetone hydrodeoxygenation over bifunctional metallic-acidic molybdenum carbide catalysts", ACS Catalysis 6 (2016) 1145, 10.1021/acscatal.5b02656

Chen, C.-J., Lee, W.-S., and Bhan, A., "Mo2C catalyzed vapor phase hydrodeoxygenation of lignin-derived phenolic compound mixtures to aromatics under ambient pressure", Applied Catalysis A: General 510 (2016) 42, 10.1016/j.apcata.2015.10.043


2015

DeWilde, J. F. and Bhan, A., "Kinetics and mechanism of ether disproportionation on γ-Al2O3", Applied Catalysis A: General 502 (2015) 361, 10.1016/j.apcata.2015.06.008

Lee, W.-S., Kumar, A., Wang, Z., and Bhan, A., "Chemical titration and transient kinetic studies of site requirements in Mo2C catalyzed vapor phase anisole hydrodeoxygenation", ACS Catalysis 5 (2015) 4104, 10.1021/acscatal.5b00713

Khare, R. and Bhan, A., "Mechanistic studies of methanol-to-hydrocarbons conversion on diffusion-free MFI samples", Journal of Catalysis 329 (2015) 218, 10.1016/j.jcat.2015.05.012

Sullivan, M. M., Held, J., and Bhan, A., "Structure and site evolution of molybdenum carbide catalysts upon exposure to oxygen", Journal of Catalysis 326 (2015) 82, 10.1016/j.jcat.2015.03.011

Kang, M., DeWilde, J. F., and Bhan, A., "Kinetics and mechanism of alcohol dehydration on γ-Al2O3: Effects of carbon chain length and substitution", ACS Catalysis 5 (2015) 602, 10.1021/cs501471r

Khare, R., Millar, D., and Bhan, A., "A mechanistic basis for the effects of crystallite size on light olefin selectivity in methanol-to-hydrocarbons conversion on MFI", Journal of Catalysis 321 (2015) 23, 10.1016/j.jcat.2014.10.016


2014

DeWilde, J. F., Czopinski, C. J., and Bhan, A., "Ethanol dehydration and dehydrogenation on γ-Al2O3: Mechanism of acetaldehyde formation", ACS Catalysis 4 (2014) 4425, 10.1021/cs501239x

Bedard, J. W., Hong, D.-Y., and Bhan, A., "C to H effective ratio as a descriptor for co-processing light oxygenates and CH4 on Mo/H-ZSM-5", RSC Advances 4 (2014) 49446, 10.1039/C4RA10661J

Lee, W.-S., Wang, Z., Wu, R., and Bhan, A., "Selective vapor phase hydrodeoxygenation of anisole to benzene on molybdenum carbide catalysts", Journal of Catalysis 319 (2014) 44, 10.1016/j.jcat.2014.07.025

Liu, D., Zhang, X., Bhan, A., and Tsapatsis, M., "Activity and selectivity differences of external Brønsted acid sites of single-unit-cell thick and conventional MFI and MWW zeolites", Microporous and Mesoporous Materials 200 (2014) 287, 10.1016/j.micromeso.2014.06.029

Chen, C.-J., Rangarajan, S., Hill, I. M., and Bhan, A., "Kinetics and thermochemistry of C4-C6 olefin cracking on H-ZSM-5", ACS Catalysis 4 (2014) 2319, 10.1021/cs500119n

Lee, W.-S., Wang, Z., Zheng, W., Vlachos, D., and Bhan, A., "Vapor phase hydrodeoxygenation of furfural to 2-methylfuran on molybdenum carbide catalysts", Catalysis Science and Technology 4 (2014) 2340, 10.1039/C4CY00286E

Xiong, K., Lee, W.-S., and Bhan, A., "Molybdenum carbide as a highly selective deoxygenation catalyst for converting furfural to 2-methylfuran", ChemSusChem 7 (2014) 2146, 10.1002/cssc.201402033

Rangarajan, S., Kaminski, T., Van Wyk, E., Bhan A., and Daoutidis, P., "Language-oriented rule-based reaction network generation and analysis: Algorithms of RING", Computers and Chemical Engineering 64 (2014) 124, 10.1016/j.compchemeng.2014.02.007

Blass, S. D., Hermann, R. J., Persson, N. E., Bhan A., and Schmidt, L. D., "Conversion of glycerol to light olefins and gasoline precursors", Applied Catalysis A: General 475 (2014) 10, 10.1016/j.apcata.2014.01.013

Ilias, S. and Bhan, A., "The mechanism of aromatic dealkylation in methanol to hydrocarbons conversion on H-ZSM-5: What are the aromatic precursors to light olefins?", Journal of Catalysis 311 (2014) 6, 10.1016/j.jcat.2013.11.003

Rangarajan, S., Brydon, R., Bhan, A., and Daoutidis, P., "Automated identification of energetically feasible mechanisms for complex reaction networks on heterogeneous catalysts: Application to glycerol converion on transition metals", Green Chemistry 16 (2014) 813, 10.1039/C3GC41386A

Rangarajan, S., Bhan, A., and Daoutidis, P., "Identification and analysis of synthesis routes in complex catalytic reaction networks for biomass upgrading", Applied Catalysis B: Environmental 145 (2014) 149, 10.1016/j.apcatb.2013.01.030


2013

Hill, I., Malek, A., and Bhan, A., "Kinetics and mechanism of benzene, toluene, and xylene methylation over H-MFI", ACS Catalysis 3 (2013) 1992, 10.1021/cs400377b

Ilias, S. and Bhan A., "The mechanism of the catalytic converion of methanol-to-hydrocarbons", ACS Catalysis 3 (2013) 18, 10.1021/cs3006583

Blass, S. D., Bhan A., and Schmidt, L. D. "Hydroconversion of liquid hydrocarbons in a staged autothermal reactor", Applied Catalysis A: General 451 (2013) 153, 10.1016/j.apcata.2012.11.008

Ilias, S., Khare, R., Malek, A., and Bhan, A., "A descriptor for the relative propagation of the aromatic- and olefin-based cycles in methanol-to-hydrocarbons conversion on HZSM-5", Journal of Catalysis 303 (2013) 135, 10.1016/j.jcat.2013.03.021

DeWilde, J., Chiang, H., Hickman, D. A., Ho, C., and Bhan, A., "Kinetics and mechanism of ethanol dehydration on γ-Al2O3: The critical role of dimer inhibition", ACS Catalysis 3 (2013) 797, 10.1021/cs400051k

Bedard, J., Hong, D.-Y., and Bhan, A., "Co-processing CH4 and oxygenates on Mo/H-ZSM-5: 2. CH4/CO2 and CH4/HCOOH Mixtures", Physical Chemistry Chemical Physics 15 (2013) 121713, 10.1039/C3CP50855B

Mallon, E. E., Navarro, M., Jeon, M. Y., Bhan, A., and Tsapatsis, M., "Probing the relationship between Silicalite-1 defects and polyol adsorption properties", Langmuir 29 (2013) 6546, 10.1021/la4001494

Bedard, J., Hong, D.-Y., and Bhan, A., "CH4 dehydroaromatization on Mo/H-ZSM-5: 1. Effects of co-processing H2 and CH3OOH", Journal of Catalysis 306 (2013) 58, 10.1016/j.jcat.2013.06.003

Bhan, A., and Tsapatsis, M., "Zeolites with nanometer diffusion lengths and implications in shape selective catalysis", Current Opinion in Chemical Engineering 2 (2013) 320, 10.1016/j.coche.2013.06.001

Blass, S. D., Rosenthal, C., Bhan, A., and Schmidt, L. D., "Reductive dehydration of butanone to butane over Pt/γ-Al2O3 and H-ZSM-5", Catalysis Communications 42 (2013) 54, 10.1016/j.catcom.2013.07.041

Mazar, M. N., Al-Hashimi, S., Cococcioni, M., and Bhan, A., "Beta-scission of olefins on acidic zeolites: A periodic PBE-D study in H-ZSM-5", Journal of Physical Chemistry C 117 (2013) 23609, 10.1021/jp403504n

Persson, N., Blass, S. D., Rosenthal, C., Bhan, A., and Schmidt, L. D., "On-line deoxygenation of cellulose pyrolysis vapors in a staged autothermal reactor", RSC Advances 3 (2013) 20163, 10.1039/C3RA43390K


2012

Roy, S., Mpourmpakis, G., Hong, D.-Y., Vlachos, D. G., Bhan, A., and Gorte, R. J., "Mechanistic study of alcohol dehydration on γ-Al2O3", ACS Catalysis 2 (2012) 1846, 10.1021/cs300176d

Hill, I., Ng, Y. S., and Bhan, A., "Kinetics of butene methylation reactions on acidic zeolites", ACS Catalysis 2 (2012) 1742, 10.1021/cs300317p

Rangarajan, S., Bhan, A., and Daoutidis, P., "Language-oriented rule-based reaction network generation and analysis: Descrpition of RING", Computers and Chemical Engineering 45 (2012) 114, 10.1016/j.compchemeng.2012.06.008

Zhang, X., Liu, D., Asahina, S., Cychosz, K., Varoon, K., Al-Wahedi, Y., Bhan, A., Al-Hashimi, S., Terasaki, O., Thommes, M., and Tsapatsis, M., "Direct synthesis of a self-pillared single unit cell zeolite", Science 336 (2012) 1684, 10.1126/science.1221111

Ilias, S. and Bhan, A., "Tuning the selectivity of methanol-to-hydrocarbons conversion over H-ZSM-5 by co-processing olefin or aromatic compounds", Journal of Catalysis 290 (2012) 186, 10.1016/j.jcat.2012.03.016

Mazar, M. N., Al-Hashimi, S., Cococcioni, M., and Bhan, A., "The methylation of ethene by surface methoxides: A periodic PBE-D study across zeolites", Journal of Physical Chemistry C 116 (2012) 19385, 10.1021/jp306003e

Hill, I., Al-Hashimi, S., and Bhan, A., "Kinetics and mechanism of olefin methylation reactions on zeolites", Journal of Catalysis 285 (2012) 115, 10.1016/j.jcat.2011.09.018

2011

Skinner, M. J., Michor, E. L., Fan, W., Tsapatsis, M., Bhan, A., and Schmidt, L. D., "Ethanol dehydration to ethylene in a stratified autothermal millisecond reactor", ChemSusChem 4 (2011) 1151, 10.1002/cssc.201100026

Mazar, M. N., Al-Hashimi, S., Bhan, A., and Cococcioni, M., "Alkane metathesis by tantalum metal hydride on ferrierite: A computational study", Journal of Physical Chemistry C 115 (2011) 10087, 10.1021/jp200756e

Chiang, H. and Bhan, A., "Catalytic consequences of hydroxyl group location on the kinetics of n-hexane hydroisomerization over acidic zeolites", Journal of Catalysis 283 (2011) 98, 10.1016/j.jcat.2011.07.006

Mallon, E. E., Babineau, I. J., Kranz, J. I., Guefrachi, Y., Siepmann, J. I, Bhan, A., and Tsapatsis, M., "Correlations for adsorption of oxygenates onto zeolites from aqueous solutions", Journal of Physical Chemistry B 115 (2011) 11431, 10.1021/jp208143t

Rangarajan, S., Kaminski, T., Van Wyk, E., Bhan, A., and Daoutidis, P., "Network generation and analysis of complex biomass conversion systems", Computer Aided Chemical Engineering 29 (2011) 1743, 10.1016/B978-0-444-54298-4.50127-6

Liu, D., Bhan, A., Tsapatsis, M., and Al-Hashimi, S., "Catalytic behavior of bronsted acid sites in MWW and MFI zeolites with dual meso- and micro porosity", ACS Catalysis 1 (2011) 7, 10.1021/cs100042r


2010

Colby, J. L, Dauenhauer, P. J., Michael, B. C., Bhan, A., and Schmidt, L. D., "Improved utilization of biomass-derived carbon by co-processing with hydrogen-rich feedstocks in millisecond reactors", Green Chemistry 12 (2010) 378, 10.1039/B920387G

Rangarajan, S., Bhan, A., and Daoutidis, P., "Rule-based generation of thermochemical routes to biomass conversion", Industrial and Engineering Chemical Research 49 (2010) 10459, 10.1021/ie100546t

Mallon, E. E., Bhan, A., and Tsapatsis, M., "Driving forces for adsorption of polyols onto zeolites from aqueous solutions", Journal of Physical Chemistry B 114 (2010) 1939, 10.1021/jp910543r

Krishnamurthy, G., Bhan, A., and Delgass, W. N., "Identity and chemical function of gallium species inferred from microkinetic modeling studies of propane aromatization over Ga/HZSM-5 catalysts", Journal of Catalysis 271 (2010) 370, 10.1016/j.jcat.2010.02.026

Chiang, H. and Bhan, A., "Catalytic consequences of hydroxyl group location on the rate and mechanism of parallel dehydration reactions of ethanol over acidic zeolites", Journal of Catalysis 271 (2010) 251, 10.1016/j.jcat.2010.01.021


2003 - 2009

Bhan, A. and Delgass, W. N., "Propane aromatization over HZSM-5 and Ga/HZSM-5 catalysts", Catalysis Reviews Science and Engineering 50 (2008) 19, 10.1080/01614940701804745

Bhan, A. and Iglesia, E., "A link between reactivity and local structure in acid catalysis on zeolites", Accounts of Chemical Research 41 (2008) 559, 10.1021/ar700181t

Bhan, A., Gounder, R., Macht, J., and Iglesia, E., "Entropy considerations in monomolecular cracking of alkanes on acidic zeolites", Journal of Catalysis 253 (2008) 221, 10.1016/j.jcat.2007.11.003

Bhan, A., Allian, A. D., Sunley, G. J., Law, D. J., and Iglesia, E., "Specificity of sites within eight-membered ring zeolite channels for carbonylation of methyls to acetyls", Journal of the American Chemical Society 129 (2007) 4919, 10.1021/ja070094d

Cheung, P., Bhan, A., Sunley, G. J., Law, D. J., and Iglesia, E., "Selective carbonylation of dimethyl ether to methyl acetate catalyzed by acidic zeolites", Angewandte Chemie International Edition 45 (2006) 1617, 10.1002/anie.200503898

Bhan, A., Hsu, S-H, Venkatasubramanian, V., Caruthers, J. M., and Delgass, W. N., "Microkinetic modeling of propane aromatization over HZSM-5", Journal of Catalysis 235 (2005) 35, 10.1016/j.jcat.2005.07.005

Joshi, Y. V., Bhan, A., and Thomson, K. T., "DFT-based reaction pathway analysis of hexadiene cyclization via carbenium ion intermediates: Mechanistic study of light alkane aromatization catalysis", Journal of Physical Chemistry B 108 (2004) 971, 10.1021/jp036205m

Katare, S., Bhan, A., Caruthers, J. M., Delgass, W. N., and Venkatasubramanian, V., "A hybrid genetic algorithm for efficient parameter estimation of large kinetic models", Computers and Chemical Engineering 28 (2004) 2569, 10.1016/j.compchemeng.2004.07.002

Bhan, A., Joshi, Y. V., Delgass, W. N., and Thomson, K. T., "DFT Investigation of alkoxide formation from olefins in HZSM-5", Journal of Physical Chemistry B, 107 (2003) 10476, 10.1021/jp034382h

Caruthers, J. M., Lauterbach, J. A., Thomson, K. T., Venkatasubramanian, V., Snively, C. M., Bhan, A., Katare, S., and Oskarsdottir, G., "Catalyst design: Knowledge extraction from high-throughput experimentation", Journal of Catalysis 216 (2003) 98, 10.1016/S0021-9517(02)00036-2

Software

Rule Input Network Generator (RING)

RING is an automated reaction network generation and analysis tool that outputs reaction networks for complex reactive systems from user-defined inputs of initial reactants and chemical reaction rules. RING also takes user-provided post-processing instructions to analyze the topology of the generated network; possible post-processing instructions include: reaction pathway queries to isolate routes from defined reactants to products, lumping instructions to group functionally equivalent species (e.g. isomers) for network reduction, and mechanism queries to establish sequences of elementary steps describing the overall transformations of reactants to products. The following schematic depicts the overall protocol of RING:


RING can be downloaded here: RING-1.1.0.zip (release date October 13, 2015) with installation instructions here: install.pdf. Additional user documentation is included in the archive. Contact Professor Aditya Bhan (abhan AT umn DOT edu) with questions or bug reports.

Acknowledgements: Financial support from the Initiative for Renewable Energy at the University of Minnesota, the National Science Foundation, and the U. S. Department of Energy. The reaction language interface of RING was developed in collaboration with Prof. Eric Van Wyk and Ted Kaminski, Department of Computer Science & Engineering at the University of Minnesota, using the tools SILVER and COPPER developed in the MELT group.