Computational Design of Catalysts: The Control of Chemical Transformation to Minimize the Environmental Impact of Chemical Processes
EMSL Project ID
34000
Abstract
Catalysis is governed by a delicate balance between a myriad of competing bond making and breaking processes including adsorption, reaction, desorption, and surface diffusion that occur at active catalytic centers. These processes are explicitly controlled by the intrinsic bonds that form between the reactants or intermediates and the active catalytic site as well as by the local nanoscale environment about the site. For example, the specific atomic structural configuration and chemical makeup of the ligands that surround an active organometallic center in homogeneous catalysis; and the pore size, local acidity, and specific atomic structure in zeolite control their activity and selectivity in ways that are similar to that found in enzymes. Similarly, supported metal particles and metal oxides are complicated by their complex and ill-defined structure. The catalytic behavior is governed by their size and shape, interaction with the support, composition and atomic configuration for metal alloys and mixed metal oxides, the influence of solution as well as the presence of electric fields or applied potentials. We propose to use advanced computational chemistry approaches implemented on massively parallel computers to develop a quantitative description of catalysts so as to develop new design criteria and to develop new understanding of the physical phenomena that occur at different spatial and temporal scales and that underlie catalytic behavior. Catalysis is about improving kinetics and catalyst design will require quantitative information about transition states for critical reaction processes. Currently information about transition states, especially geometric and spectral information, is only readily accessible by computational methods. Yet such information is critical if we are to develop a language that can describe the events at the atomic level that describe homogeneous, heterogeneous and bio-catalysis. Computational chemistry is an enabling tool for addressing challenges in the optimal design of processes for controlling and enabling chemical transformations leading to processes that have high selectivity, have minimal environmental impact, and are optimal in their use of energy. We will apply the techniques of computational chemistry to address a variety of problems in catalysis science including: oxidative dehydrogenation; organic oxidation chemistry and selectivity; hydrogenation of alkenes and isomerization of alkenes and alkanes; mixed homogeneous/heterogeneous catalysts; transition metal oxides; ligand design for C-C coupling reactions; water-gas-shift (WGS) and preferential oxidation (PROX) of CO in the presence of H2 with metals and metal oxides; catalytic partial oxidation of methane over metal nanoparticles; structure function relationships for zeolite acid catalysis; C-H bond activation over promoted metal sulfides; metal particle sintering on alumina; effect of the metal-support interaction on catalytic conversion of CO2; O2 dissociation at a (111) FCC metal surface; acid properties of polyoxometallate clusters; formation of C-C bonds from C1 species, specifically during the formation of hydrocarbons and alcohols from mixtures of H2 and CO on Fe, Co, and Rh; reactivity of small molecules gamma-Al2O3 supported catalysts; and quantitative prediction of reaction intermediates for homogeneous electrocatalysis.
Project Details
Project type
Capability Research
Start Date
2009-10-01
End Date
2012-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
A Comparative Study of Methanol Adsorption and Dissociation over WO3(001) and ReO3(001)
Ge Q ,Gutowski M S 2015. "A Comparative Study of Methanol Adsorption and Dissociation over WO3(001) and ReO3(001)" Topics in Catalysis 58(10):655–664. 10.1007/s11244-015-0402-0
Kinetics and Mechanism of the Hydrogenation of the CpCr(CO)3•/[CpCr(CO)3]2 Equilibrium to CpCr(CO)3H
Norton JR, T Spataru, DM Camaioni, SJ Lee, G Li, J Choi, and JA Franz. 2014. "Kinetics and Mechanism of the Hydrogenation of CpCr(CO)3•/[CpCr(CO)3]2 Equilibrium to CpCr(CO)3H." Organometallics 33(10):2496-2502. doi:10.1021/om4012399
Mechanistic Insights on the Hydrogenation of α,β-Unsaturated Ketones and Aldehydes to Unsaturated Alcohols over Metal Catalysts
Ide MS, M Neurock, and RJ Davis. 2012. "Mechanistic Insights on the Hydrogenation of ?,?-Unsaturated Ketones and Aldehydes to Unsaturated Alcohols over Metal Catalysts." ACS Catalysis 2(4):671-683. doi:10.1021/cs200567z
Atomic and molecular adsorption on Pd(111)
Herron JA, S Tonelli, and M Mavrikakis. 2012. "Atomic and Molecular Adsorption on Pd(111)." Surface Science 606(21-22):1670-1679. doi:10.1016/j.susc.2012.07.003
Atomic and molecular adsorption on Ru(0001)
Herron JA, S Tonelli, and M Mavrikakis. 2013. "Atomic and Molecular Adsorption on Ru(0001)." Surface Science 614:64-74. doi:10.1016/j.susc.2013.04.002
On the composition of bimetallic near-surface alloys in the presence of oxygen and carbon monoxide
Herron JA, and M Mavrikakis. 2014. "On the Composition of Bimetallic Near Surface Alloys in the Presence of Oxygen and Carbon Monoxide." Catalysis Communications 52:65-71. doi:10.1016/j.catcom.2013.10.021
Atomic and Molecular Adsorption on Re(0001)
Hahn K, and M Mavrikakis. 2014. "Atomic and Molecular Adsorption on Re(0001)." Topics in Catalysis. doi:10.1007/s11244-013-0162-7
Density Functional Theory and Reaction Kinetics Studies of the Water-Gas Shift Reaction on Pt-Re Catalysts
Carrasquillo-Flores R, JMR Gallo, K Hahn, JA Dumesic, and M Mavrikakis. 2013. "Density Functional Theory and Reaction Kinetics Studies of the Water–Gas Shift Reaction on Pt–Re Catalysts." ChemCatChem 5(12):3690-3699. doi:10.1002/cctc.201300365
Prediction of Structures and Atomization Energies of Small Silver Clusters, (Ag)n, n < 100
Chen M, JE Dyer, K Li, and DA Dixon. 2013. "Prediction of Structures and Atomization Energies of Small Silver Clusters, (Ag)n, n < 100." Journal of Physical Chemistry A 117(34):8298–8313. doi:10.1021/jp404493w
Density Functional Theory Study of the Complexation of the Uranyl Dication with Anionic Phosphate Ligands with and without Water Molecules
Jackson VE, KE Gutowski, and DA Dixon. 2013. "Density Functional Theory Study of the Complexation of the Uranyl Dication with Anionic Phosphate Ligands with and without Water Molecules ." Journal of Physical Chemistry A 117(36):8939–8957. doi:10.1021/jp405470k
Structure of Stoichiometric and Oxygen-Rich Ultrathin FeO(111) Films Grown on Pd(111)
Zeuthen H, W Kudernatsch, G Peng, LR Merte, LK Ono, L Lammich, Y Bai, LC Grabow, M Mavrikakis, S Wendt, and F Besenbacher. 2013. "Structure of Stoichiometric and Oxygen-Rich Ultrathin FeO(111) Films Grown on Pd(111)." Journal of Physical Chemistry C 117(29):15155–15163. doi:10.1021/jp4042638
Solvation and acid strength effects on catalysis by faujasite zeolites
Gounder RP, AJ Jones, RT Carr, and E Iglesia. 2012. "Solvation and Acid Strength Effects on Catalysis by Faujasite Zeolites." Journal of Catalysis 286: 214–223. doi:10.1016/j.jcat.2011.11.002
Hydrolysis of ZrCl4and HfCl4: The Initial Steps in the High-Temperature Oxidation of Metal Chlorides to Produce ZrO2and HfO2
Fang Z, and DA Dixon. 2013. "Hydrolysis of ZrCl4 and HfCl4: The Initial Steps in the High-Temperature Oxidation of Metal Chlorides to Produce ZrO2 and HfO2." Journal of Physical Chemistry C. doi:10.1021/jp400228d
Structure sensitivity of hydrogenolytic cleavage of endocyclic and exocyclic C–C bonds in methylcyclohexane over supported iridium particles
Shi H, OY Gutierrez, GL Haller, D Mei, RJ Rousseau, and JA Lercher. 2013. "Structure sensitivity of hydrogenolytic cleavage of endocyclic and exocyclic C-C bonds in methylcyclohexane over supported iridium particles." Journal of Catalysis 297:70-78. doi:10.1016/j.jcat.2012.09.018
Adsorbate-induced segregation in a PdAg membrane model system: Pd3Ag(111)
Svenum IH, JA Herron, M Mavrikakis, and HJ Venvik. 2012. "Adsorbate-Induced Segregation in a PdAg Membrane Model System: Pd3Ag(1 1 1)." Catalysis Today 193(1):111-119. doi:10.1016/j.cattod.2012.01.007
Oxidative Dehydrogenation of Cyclohexane on Cobalt Oxide (Co3O4) Nanoparticles: The Effect of Particle Size on Activity and Selectivity
Tyo EC, C Yin, M Di Vece, Q Qian, G Kwon, S Lee, B Lee, JE Debartolo, S Seifert, RE Winans, R Si, B Ricks, S Goergen, M Rutter, B Zugic, M Flytzani-Stephanopoulos, ZW Wang, RE Palmer, M Neurock, and S Vajda. 2012. "Oxidative Dehydrogenation of Cyclohexane on Cobalt Oxide (Co3O4) Nanoparticles: The Effect of Particle Size on Activity and Selectivity." ACS Catalysis 2(11):2409-2423. doi:10.1021/cs300479adoi:10.1021/cs300479a
Quantum Tunneling Enabled Self-Assembly of Hydrogen Atoms on Cu(111)
Jewell AD, G Peng, MF Mattera, EA Lewis, CJ Murphy, G Kyriakou, M Mavrikakis, and ECH Sykes. 2012. "Quantum Tunneling Enabled Self-Assembly of Hydrogen Atoms on Cu(111)." ACS Nano 6(11):10115-10121. doi:10.1021/nn3038463
A first principles analysis of the hydrogenation of C1C4 aldehydes and ketones over Ru(0001)
Sinha N, and M Neurock. 2012. "A First Principles Analysis of the Hydrogenation of C1AC4 Aldehydes and Ketones Over Ru(0001)." Journal of Catalysis 295:31-44. doi:10.1016/j.jcat.2012.07.018
Theoretical Study of Syngas Hydrogenation to Methanol on the Polar Zn-Terminated ZnO(0001) Surface
Zhao YF, RJ Rousseau, J Li, and D Mei. 2012. "Theoretical study of syngas hydrogenation to methanol on the polar Zn-terminated ZnO(0001) surface." Journal of Physical Chemistry C 116(30):15952-15961. doi:10.1021/jp211055s
Reactivity of Chemisorbed Oxygen Atoms and Their Catalytic Consequences during CH4–O2 Catalysis on Supported Pt Clusters
Chin YH, C Buda, M Neurock, and E Iglesia. 2011. "Reactivity of Chemisorbed Oxygen Atoms and Their Catalytic Reactivity of Chemisorbed Oxygen Atoms and Their Catalytic." Journal of the American Chemical Society 133(40):15958–15978. doi:10.1021/ja202411v
Selectivity of chemisorbed oxygen in C–H bond activation and CO oxidation and kinetic consequences for CH4–O2 catalysis on Pt and Rh clusters
Chin YH, C Buda, M Neurock, and E Iglesia. 2011. "Selectivity of Chemisorbed Oxygen in C–H Bond Activation and CO Oxidation and Kinetic Consequences for CH?–O? Catalysis on Pt and Rh Clusters." Journal of Catalysis 283(1):10-24. doi:10.1016/j.jcat.2011.06.011
Water-Mediated Proton Hopping on an Iron Oxide Surface
Merte LR, G Peng, R Bechstein, F Rieboldt, CA Farberow, LC Grabow, W Kudernatsch, S Wendt, E Laegsgaard, M Mavrikakis, and F Besenbacher. 2012. "Water-Mediated Proton Hopping on an Iron Oxide Surface." Science 336(6083):889-893. doi:10.1126/science.1219468
CO-Induced Embedding of Pt Adatoms in a Partially Reduced FeOx Film on Pt(111)
Merte LR, J Knudsen, FM Eichhorn, S Porsgaard, H Zeuthen, LC Grabow, E Laegsgaard, H Bluhm, MB Salmeron, M Mavrikakis, and F Besenbacher. 2011. "CO-Induced Embedding of Pt Adatoms in a Partially Reduced FeOx Film on Pt(111)." Journal of the American Chemical Society 133(28):10692–10695. doi:10.1021/ja2015923
Tip-Dependent Scanning Tunneling Microscopy Imaging of Ultrathin FeO Films on Pt(111)
Merte LR, LC Grabow, G Peng, J Knudsen, H Zeuthen, W Kudernatsch, S Porsgaard, E Laegsgaard, M Mavrikakis, and F Besenbacher. 2011. "Tip-Dependent Scanning Tunneling Microscopy Imaging of Ultrathin FeO Films on Pt(111)." Journal of Physical Chemistry C 115(5): 2089–2099. doi:10.1021/jp109581a
Mixed-Metal Pt Monolayer Electrocatalysts with Improved CO Tolerance
Nilekar AU, K Sasaki, CA Farberow, RR Adzic, and M Mavrikakis. 2011. "Mixed-Metal Pt Monolayer Electrocatalysts with Improved CO Tolerance." Journal of the American Chemical Society 133(46):18574–18576. doi:10.1021/ja2072675
Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation
Grabow LC, and M Mavrikakis. 2011. "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation." ACS Catalysis 1(4):365–384. doi:10.1021/cs200055d
Reaction Kinetics of Ethylene Glycol Reforming over Platinum in the Vapor versus Aqueous Phases
Kandoi S, JP Greeley, DA Simonetti, J Shabaker, JA Dumesic, and M Mavrikakis. 2010. "Reaction Kinetics of Ethylene Glycol Reforming over Platinum in the Vapor versus Aqueous Phases." Journal of Physical Chemistry C 115(4):961–971. doi:10.1021/jp104136s
Catalytic Activity of Platinum Monolayer on Iridium and Rhenium Alloy Nanoparticles for the Oxygen Reduction Reaction
Karan HI, K Sasaki, K Kuttiyiel, CA Farberow, M Mavrikakis, and RR Adzic. 2012. "Catalytic Activity of Platinum Monolayer on Iridium and Rhenium Alloy Nanoparticles for the Oxygen Reduction Reaction." ACS Catalysis 2(5):817–824. doi:10.1021/cs200592x
Reactions of Propylene Oxide on Supported Silver Catalysts: Insights into Pathways Limiting Epoxidation Selectivity
Kulkarni A, M Bedolla-Pantoja, S Singh, RF Lobo, M Mavrikakis, and MA Barteau. 2012. "Reactions of Propylene Oxide on Supported Silver Catalysts: Insights into Pathways Limiting Epoxidation Selectivity." Topics in Catalysis 55(1-2):3-12. doi:10.1007/s11244-012-9773-7
Bifunctional anode catalysts for direct methanol fuel cells
Rossmeisl J, PA Ferrin, GA Tritsaris, AU Nilekar, S Koh, SE Bae, SR Brankovic, P Strasser, and M Mavrikakis. 2012. "Bifunctional Anode Catalysts for Direct Methanol Fuel Cells." Energy & Environmental Science 5(8):8335-8342. doi:10.1039/c2ee21455e
CO2 hydrogenation to formic acid on Ni(110)
Peng G, SJ Sibener, GC Schatz, and M Mavrikakis. 2012. "CO2 Hydrogenation to Formic Acid on Ni(110)." Surface Science 606(13-14):1050-1055. doi:10.1016/j.susc.2012.02.027
Solvent effects in the hydrogenation of 2-butanone
Akpa BS, C DAgostino, LF Gladden, K Hindle, H Manyar, J McGregor, M Neurock, N Sinha, EH Stitt, D Weber, JA Zeitler, and DW Rooney. 2012. "Solvent Effects in the Hydrogenation of 2-Butanone." Journal of Catalysis 289:30-41. doi:10.1016/j.jcat.2012.01.011
CO2 Hydrogenation to Formic Acid on Ni(111)
Peng G, SJ Sibener, GC Schatz, ST Ceyer, and M Mavrikakis. 2012. "CO2 Hydrogenation to Formic Acid on Ni(111)." Journal of Physical Chemistry C 116(4):3001-3006. doi:10.1021/jp210408
A DFT+U study of structure and reducibility of CenO2n−x (n⩽4, 0⩽x⩽n) nanoclusters
Mei D, and Q Ge. 2012. "A DFT+U study of structure and reducibility of CenO2n-x (n?4, 0?x?n) nanoclusters." Computational and Theoretical Chemistry 987:25-31. doi:10.1016/j.comptc.2011.11.009
Electron Affinities, Fluoride Affinities, and Heats of Formation of the Second Row Transition Metal Hexafluorides: MF6 (M = Mo, Tc, Ru, Rh, Pd, Ag)
Craciun R, RT Long, and DA Dixon. 2010. "Electron Affinities, Fluoride Affinities, and Heats of Formation of the Second Row Transition Metal Hexafluorides: MF6 (M ) Mo, Tc, Ru, Rh, Pd, Ag)." Journal of Physical Chemistry A 114(28):7571-7582. doi:10.1021/jp1022949
Hydrolysis of TiCl4: Initial Steps in the Production of TiO2
Wang TH, AM Navarrete-Lopez, S Li, DA Dixon, and JL Gole. 2010. "Hydrolysis of TiCl?: The Initial Steps in the Production of TiO?." Journal of Physical Chemistry A 114(28):7561-7570. doi:10.1021/jp102020h
Tuning Band Gap Energies in Pb3(C6X6) Extended Solid-State Structures
Stott AC, TP Vaid, EJ Bylaska, and DA Dixon. 2012. "Tuning Band Gap Energies in Pb3(C6X6) Extended Solid-State Structures." Journal of Physical Chemistry C 116(15):8370-8378. doi:10.1021/jp211967u
Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study
Ferrin PA, S Kandoi, AU Nilekar, and M Mavrikakis. 2012. "Hydrogen Adsorption, Absorption and Diffusion on and in Transition Metal Surfaces: A DFT Study." Surface Science 606:679-689. doi:10.1016/j.susc.2011.12.017
SSC: A tool for constructing libraries for systematic screening of conformers
Ling S, and MS Gutowski. 2011. "SSC: A Tool for Constructing Libraries for Systematic Screening of Conformers." Journal of Computational Chemistry 32(9):2047-2054. doi:10.1002/jcc.21774
Hydrogen Adsorption on Ga2O3 Surface: A Combined Experimental and Computational Study
Pan Y, D Mei, C Liu, and Q Ge. 2011. "Hydrogen Adsorption on Ga2O3 Surface: A Combined Experimental and Computational Study." Journal of Physical Chemistry C 115(20):10140-10146. doi:10.1021/jp2014226
Molecular Structures, Acid−Base Properties, and Formation of Group 6 Transition Metal Hydroxides
Li S, C Guenther, MS Kelley, and DA Dixon. 2011. "Molecular Structures, Acid?Base Properties, and Formation of Group 6 Transition Metal Hydroxides." Journal of Physical Chemistry C 115(16):8072-8103. doi:10.1021/jp111031x
Bond Energies in Models of the Schrock Metathesis Catalyst
Vasiliu M, S Li, AJ Arduengo, III, and DA Dixon. 2011. "Bond Energies in Models of the Schrock Metathesis Catalyst." Journal of Physical Chemistry 115(24):12106-12120. doi:10.1021/jp202668p
Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis
Zope B, DD Hibbitts, M Neurock, and RJ Davis. 2010. "Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis." Science 330(6000):74-78. doi:10.1126/science.1195055
Chemisorption of CO and Mechanism of CO Oxidation on Supported Platinum Nanoclusters
Allian AD, K Takanabe, KL Fujdala, X Hao, TJ Truex, J Cai, C Buda, M Neurock, and E Iglesia. 2011. "Chemisorption of CO and Mechanism of CO Oxidation on Supported Platinum Nanoclusters." Journal of the American Chemical Society 133(12):4498-4517. doi:10.1021/ja110073u
First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions
Mei D, J Du, and M Neurock. 2010. "First-principles-based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-burn Conditions." Industrial and Engineering Chemistry Research 49(21):10364-10373. doi:10.1021/ie100999e
Engineering Molecular Transformations for Sustainable Energy Conversion
Neurock M. 2010. "Engineering Molecular Transformations for Sustainable Energy Conversion." Industrial and Engineering Chemistry Research 49(21):10183-10199. doi:10.1021/ie101300c
First-Principles Analysis of NOx Adsorption on Anhydrous γ-Al2O3 Surfaces
Mei D, Q Ge, J Szanyi, and CHF Peden. 2009. "First-principles Analysis of NOx Adsorption on Anhydrous ?-Al2O3 Surfaces." Journal of Physical Chemistry C 113(18):7779-7789. doi:10.1021/jp8103563
Characterization of surface and bulk nitrates of γ-Al2O3–supported alkaline earth oxides using density functional theory
Mei D, Q Ge, JH Kwak, DH Kim, CM Verrier, J Szanyi, and CHF Peden. 2009. "Characterization of Surface and Bulk Nitrates of ?-Al2O3-Supported Alkaline Earth Oxides using Density Functional Theory." Physical Chemistry Chemical Physics. PCCP 11(18):3380-3389. doi:10.1039/b819347a
Third Row Transition Metal Hexafluorides, Extraordinary Oxidizers, and Lewis Acids: Electron Affinities, Fluoride Affinities, and Heats of Formation of WF6, ReF6, OsF6, IrF6, PtF6, and AuF6
Craciun R, D Picone, RT Long, S Li, DA Dixon, KA Peterson, and KO Christe. 2010. "Third Row Transition Metal Hexafluorides, Extraordinary Oxidizers, and Lewis Acids: Electron Affinities, Fluoride Affinities, and Heats of Formation of WF?, ReF?, OsF?, IrF?, PtF?, and AuF?." Inorganic Chemistry 49(3):1056-1070. doi:10.1021/ic901967h
Molecular Structures and Energetics of the (ZrO2)n and (HfO2)n (n = 1−4) Clusters and Their Anions
Li S, and DA Dixon. 2010. "Molecular Structures and Energetics of the (ZrO?)n and (HfO?)n (n = 1-4) Clusters and Their Anions." Journal of Physical Chemistry A 114(7):2665-2683. doi:10.1021/jp910310j
Heats of Formation of XeF3+, XeF3−, XeF5+, XeF7+, XeF7−, and XeF8 from High Level Electronic Structure Calculations
Grant DJ, TH Wang, and DA Dixon. 2010. "Heats of Formation of XeF??, XeF??, XeF??, XeF??, and XeF? from High Level Electronic Structure Calculations." Inorganic Chemistry 49(1):261-270. doi:10.1021/ic901956g
Prediction of Reliable Metal−PH3 Bond Energies for Ni, Pd, and Pt in the 0 and +2 Oxidation States
Craciun R, AJ Vincent, KH Shaughnessy, and DA Dixon. 2010. "Prediction of Reliable Metal-PH? Bond Energies for Ni, Pd, and Pt in the 0 and +2 Oxidation States." Inorganic Chemistry 49(12):5546-5553. doi:10.1021/ic1004853
Hydrogen on and in Selected Overlayer Near-Surface Alloys and the Effect of Subsurface Hydrogen on the Reactivity of Alloy Surfaces
Kandoi S, PA Ferrin, and E Mavrikakis. 2010. "Hydrogen on and in Selected Overlayer Near-Surface Alloys and the Effect of Subsurface Hydrogen on the Reactivity of Alloy Surfaces." Topics in Catalysis 53(5-6):384-392. doi:10.1007/s11244-010-9444-5
Combinatorial–computational–chemoinformatics (C3) approach to finding and analyzing low-energy tautomers
Haranczyk M, and MS Gutowski. 2010. "Combinatorial–Computational–Chemoinformatics (C³) Approach to Finding and Analyzing Low-Energy Tautomers." Journal of Computer-Aided Molecular Design 24(6-7):627-638. doi:10.1007/s10822-010-9344-6
Structure Sensitivity of Methanol Electrooxidation on Transition Metals
Ferrin PA, and M Mavrikakis. 2009. "Structure Sensitivity of Methanol Electrooxidation on Transition Metals." Journal of the American Chemical Society 131(40):14381-14389. doi:10.1021/ja904010u
Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations
Ferrin PA, DA Simonetti, S Kandoi, EL Kunkes, JA Dumesic, JK Norskov, and E Mavrikakis. 2009. "Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted-Evans-Polanyi Relations." Journal of the American Chemical Society 131:5809-5815. doi:10.1021/ja8099322
Improving Electrocatalysts for O2 Reduction by Fine-Tuning the Pt−Support Interaction: Pt Monolayer on the Surfaces of a Pd3Fe(111) Single-Crystal Alloy
Zhou WP, X Yang, MB Vukmirovic, BE Koel, J Jiao, G Peng, M Mavrikakis, and RR Adzic. 2009. "Improving Electrocatalysts for O2 Reduction by Fine-Tuning the Pt-Support Interaction: Pt Monolayer on the Surfaces of a Pd3Fe(111) Single-Crystal Alloy." Journal of the American Chemical Society 131(35):12755-12762. doi:10.1021/ja9039746
Preferential CO Oxidation in Hydrogen: Reactivity of Core−Shell Nanoparticles
Nilekar AU, S Alayoglu, BW Eichhorn, and M Mavrikakis. 2010. "Preferential CO Oxidation in Hydrogen: Reactivity of Core-Shell Nanoparticles." Journal of the American Chemical Society 132(21):7418-7428. doi:10.1021/ja101108w
Reduction of FeO/Pt(111) thin films by exposure to atomic hydrogen
Knudsen J, LR Merte, LC Grabow, FM Eichhorn, S Porsgaard, H Zeuthen, RT Vang, E Laegsgaard, M Mavrikakis, and F Besenbacher. 2010. "Reduction of FeO/Pt(1 1 1) Thin Films by Exposure to Atomic Hydrogen." Surface Science 604(1):11-20. doi:10.1016/j.susc.2009.10.008
CO activation pathways and the mechanism of Fischer–Tropsch synthesis
Ojeda M, RP Nabar, AU Nilekar, A Ishikawa, M Mavrikakis, and E Iglesia. 2010. "CO activation pathways and the mechanism of Fischer–Tropsch synthesis." Journal of Catalysis 272(2):287-297. doi:10.1016/j.jcat.2010.04.012
Catalyst size and morphological effects on the interaction of NO2 with BaO/γ-Al2O3 materials
Mei D, JH Kwak, J Szanyi, Q Ge, and CHF Peden. 2010. "Catalyst Size and Morphological Effects on the Interaction of NO2 with BaO/?-Al2O3 Materials ." Catalysis Today 151(3-4):304-313. doi:10.1016/j.cattod.2010.01.005
Effects of Hydration and Oxygen Vacancy on CO2 Adsorption and Activation on β-Ga2O3(100)
Pan Y, C Liu, D Mei, and Q Ge. 2010. "Effects of Hydration and Oxygen Vacancy on CO2 Adsorption and Activation on ?-Ga2O3(100)." Langmuir 26(8):5551-5558. doi:10.1021/la903836v