2016

Publications

2016

  • S. K. Brand, T. R. Josephson, J. A. Labinger, S. Caratzoulas, D. G. Vlachos, and M. E. Davis, Methyl-ligated tin silsesquioxane catalyzed reactions of glucose. J. Catal. 341, 62-71 (2016).
  • S. K. Green, R. E. Patet, N. Nikbin, C. L. Williams, C. C. Chang, J. Y. Yu, R. J. Gorte, S. Caratzoulas, W. Fan, D. G. Vlachos, and P. J. Dauenhauer, Diels-Alder cycloaddition of 2-methylfuran and ethylene for renewable toluene. Appl. Catal. B-Environ. 180, 487-496 (2016).
  • G. H. Gu, C. A. Mullen, A. A. Boateng, and D. G. Vlachos, Mechanism of Dehydration of Phenols on Noble Metals via First-Principles Microkinetic Modeling. ACS Catal. 6, 3047-3055 (2016).
  • G. H. Gu and D. G. Vlachos, Group Additivity for Thermochemical Property Estimation of Lignin Monomers on Pt(111). J. Phys. Chem. C 120, 19234-19241 (2016).
  • A. Hashemi, M. Nunez, P. Plechac, and D. G. Vlachos, Stochastic averaging and sensitivity analysis for two scale reaction networks. J. Chem. Phys. 144, 074104 (2016).
  • G. R. Jenness, W. M. Wan, J. G. G. Chen, and D. G. Vlachos, Reaction Pathways and Intermediates in Selective Ring Opening of Biomass-Derived Heterocyclic Compounds by Iridium. ACS Catal. 6, 7002-7009 (2016).
  • J. Lee, B. Saha, and D. G. Vlachos, Pt catalysts for efficient aerobic oxidation of glucose to glucaric acid in water. Green Chem. 18, 3815-3822 (2016).
  • J. Luo, H. Yun, A. V. Mironenko, K. Goulas, J. D. Lee, M. Monai, C. Wang, V. Vorotnikov, C. B. Murray, D.G. Vlachos, P. Fornasiero, and R.J. Gorte, Mechanisms for High Selectivity in the Hydrodeoxygenation of 5-Hydroxymethylfurfural over PtCo Nanocrystals. ACS Catal. 6, 4095-4104 (2016).
  • A. V. Mironenko and D. G. Vlachos, Conjugation-Driven “Reverse Mars-van Krevelen”-Type Radical Mechanism for Low-Temperature C-O Bond Activation. J. Am. Chem. Soc. 138, 8104-8113 (2016).
  • H. Nguyen, V. Nikolakis, and D. G. Vlachos, Mechanistic Insights into Lewis Acid Metal Salt-Catalyzed Glucose Chemistry in Aqueous Solution. ACS Catal. 6, 1497-1504 (2016).
  • D. S. Park, K. E. Joseph, M. Koehle, C. Krumm, L. M. Ren, J. N. Damen, M. H. Shete, H.S. Lee, X. B. Zuo, B. Lee, W. Fan, and D. G. Vlachos, R. F. Lobo, M. Tsapatsis, and P. J. Dauenhauer, Tunable Oleo-Furan Surfactants by Acylation of Renewable Furans. ACS Central Sci. 2, 820-824 (2016).
  • R. E. Patet, S. Caratzoulas, and D. G. Vlachos, Adsorption in zeolites using mechanically embedded ONIOM clusters. Phys. Chem. Chem. Phys. 18, 26094-26106 (2016).
  • C. L. Williams, K. P. Vinter, C. C. Chang, R. C. Xiong, S. K. Green, S. I. Sandler, D. G. Vlachos, W. Fan, and P. J. Dauenhauer, Kinetic regimes in the tandem reactions of H-BEA catalyzed formation of p-xylene from dimethylfuran. Catal. Sci. Technol. 6, 178-187 (2016).
  • G. Tsilomelekis, M.J. Orella, Z.X. Lin, W.Q. Zheng, V. Nikolakis, D.G. Vlachos, Molecular structure, morphology and growth mechanisms and rates of 5-hydroxymethyl furfural (HMF) derived humins. Green Chem. 18, 1983-1993, (2016).
  • J.E. Sutton, D.G. Vlachos, Effect of errors in linear scaling relations and Bronsted-Evans-Polanyi relations on activity and selectivity maps. J. Catal. 338, 273-283, (2016).
  • C. P. O’Brien, G. R. Jenness, H. Dong, D. G. Vlachos, I. C. Lee, Deactivation of Pt/Al2O3 during propane oxidation at low temperatures: Kinetic regimes and platinum oxide formation. J. Catal. 337, 122-132, (2016).
  • T. D. Swift, H. Nguyen, Z. Erdman, J. S. Kruger, V. Nikolakis, and D. G. Vlachos, Tandem Lewis acid/Bronsted acid-catalyzed conversion of carbohydrates to 5-hydroxymethylfurfural using zeolite beta. J. Catal. 333, 149-161, (2016)
  • J. E. Sutton, W. Guo, M. A. Katsoulakis and D. G. Vlachos, Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling, Nature Chemistry 8, 331-337 (2016).
  • S. S. M. Konda, S. Caratzoulas, and D. G. Vlachos, Computational Insights into the Role of Metal and Acid Sites in Bifunctional Metal/Zeolite Catalysts: A Case Study of Acetone Hydrogenation to 2-Propanol and Subsequent Dehydration to Propene. ACS Catal. 6(1), 123-133, (2016).
  • Z. Zhuang, S. A. Giles, J. Zheng, G. R. Jenness, S. Caratzoulas, D. G. Vlachos, Y. Yan, Nickel supported on nitrogen-doped carbon nanotubes as hydrogen oxidation reaction catalyst in alkaline electrolyte, Nature Communications 7, No. 10141 (2016).
  • C. L. Williams, K. P. Vinter, C. Ch. Chang, R. C. Xiong, S. K. Green, S. I. Sandler, D. G. Vlachos, W. Fan, P. J. Dauenhauer, Kinetic regimes in the tandem reactions of HBEA catalyzed formation of pxylene from dimethylfuran, Catal. Sci. Technol. 6(1), 178-187 (2016).
  • S. K. Green, R. E. Patet, N. Nikbin, C. L. Williams, C. C. Chang, J. Y. Yu, R. J. Gorte, S. Caratzoulas, W. Fan, D. G. Vlachos, P. J. Dauenhauer, Diels-Alder cycloaddition of 2 methylfuran and ethylene for renewable toluene, Appl. Catal. B-Env. 180, 487-496 (2016).