2015

Publications

2015

  • W. Guo and D. G. Vlachos, Patched bimetallic surfaces are active catalysts for ammonia decomposition, Nature Communications 6, No. 8619 (2015).
  • M. J. Gilkey, P. Panagiotopoulou, A. V. Mironenko, G. R. Jenness, D. G. Vlachos and B. Xu, Mechanistic Insights into Metal Lewis Acid-Mediated Catalytic Transfer Hydrogenation of Furfural to 2-Methylfuran, ACS Catal. 5(7), 3988–3994 (2015).
  • J. R. Christianson, S. Caratzoulas and D. G. Vlachos, Computational Insight into the Effect of Sn-Beta Na Exchange and Solvent on Glucose Isomerization and Epimerization, ACS Catal. 5(9), 5256-5263 (2015).
  • V. Vorotnikov, and D. G. Vlachos, Group Additivity and Modified Linear Scaling Relations for Estimating Surface Thermochemistry on Transition Metal Surfaces: Application to Furanics, J. Phys. Chem C 119(19), 10417-10426 (2015).
  • M. A. Christiansen, G. Mpourmpakis and D. G. Vlachos, DFT-driven multi-site microkinetic modeling of ethanol conversion to ethylene and diethyl ether on γ-Al2O3(111), J. Catal. 323, 121-131 (2015).
  • G. R. Jenness and D. G. Vlachos, DFT Study of the Conversion of Furfuryl Alcohol to 2-Methylfuran on RuO2 (110), J. Phys. Chem. C 119(11), 5938-5945 (2015).
  • K. Lee, G. H. Gu, C. A. Mullen, A. A. Boateng and D. G. Vlachos, Guaiacol Hydrodeoxygenation Mechanism on Pt(111): Insights from Density Functional Theory and Linear Free Energy Relations, Chemsuschem 8(2), 315-322 (2015).
  • T. D. Swift, H. Nguyen, A. Anderki, V. Nikolakis, D. G. Vlachos, Tandem Lewis/Bronsted homogeneous acid catalysis: conversion of glucose to 5hydoxymethylfurfural in an aqueous chromium(III) chloride and hydrochloric acid solution, Green Chem. 17(10), 4725-4735 (2015).
  • J. Luo, L. Arroyo-Ramirez, R. J. Gorte, D. Tzoulaki and D. G. Vlachos, Hydrodeoxygenation of HMF Over Pt/C in a Continuous Flow Reactor, AIChE J. 61(2), 590-597 (2015).
  • A. V. Mironenko, M. J. Gilkey, P. Panagiotopoulou, G. Facas, D. G. Vlachos and B. Xu, Ring Activation of Furanic Compounds on Ruthenium-Based Catalysts, J. Phys. Chem. C 119(11), 6075-6085 (2015).
  • N. Nikbin, N. Austin, D. G. Vlachos, M. Stamatakis and G. Mpourmpakis, Catalysis at the sub-nanoscale: complex CO oxidation chemistry on a few Au atoms, Catalysis Science & Technology 5(1), 134-141 (2015).
  • M. Nunez and D. G. Vlachos, Steady state likelihood ratio sensitivity analysis for stiff kinetic Monte Carlo simulations, Journal of Chemical Physics 142(4), 7 (2015).
  • P. Panagiotopoulou, N. Martin and D. G. Vlachos, Liquid-Phase Catalytic Transfer Hydrogenation of Furfural over Homogeneous Lewis Acid-Ru/C Catalysts, ChemSusChem 8(12), 2046-2054 (2015).
  • R. E. Patet, N. Nikbin, C. L. Williams, S. K. Green, C.-C. Chang, W. Fan, S. Caratzoulas, P. J. Dauenhauer and D. G. Vlachos, Kinetic Regime Change in the Tandem Dehydrative Aromatization of Furan Diels–Alder Products, ACS Catal. 5(4), 2367-2375 (2015).
  • J. Rosen, G. S. Hutchings, Q. Lu, S. Rivera, Y. Zhou, D. G. Vlachos and F. Jiao, Mechanistic Insights into the Electrochemical Reduction of CO2 to CO on Nanostructured Ag Surfaces, ACS Catal. 5(7), 4293-4299 (2015).
  • J. E. Sutton and D. G. Vlachos, Building large microkinetic models with first-principles’ accuracy at reduced computational cost, Chem. Eng. Sci. 121, 190-199 (2015).
  • J. E. Sutton and D. G. Vlachos, Ethanol Activation on Closed-Packed Surfaces, Ind. Eng. Chem. Res. 54(16), 4213-4225 (2015).
  • V. Vorotnikov and D. G. Vlachos, Group Additivity and Modified Linear Scaling Relations for Estimating Surface Thermochemistry on Transition Metal Surfaces: Application to Furanics, J. Phys. Chem. C, In Press (2015).
  • S. Wang, V. Vorotnikov and D. G. Vlachos, Coverage-Induced Conformational Effects on Activity and Selectivity: Hydrogenation and Decarbonylation of Furfural on Pd(111), ACS Catal. 5(1), 104-112 (2015).
  • K. Xiong, W. Yu, D. G. Vlachos and J. G. Chen, Reaction Pathways of Biomass-Derived Oxygenates over Metals and Carbides: From Model Surfaces to Supported Catalysts, ChemCatChem 7(9), 1402-1421 (2015).
  • L. Yang, G. Tsilomelekis, S. Caratzoulas and D. G. Vlachos, Mechanism of Brønsted Acid-Catalyzed Glucose Dehydration, ChemSusChem 8(8), 1334-1341 (2015).