Computational Surface Science and Catalysis Group

Methanol Synthesis and Decomposition

  1. “Advanced Solution Methods for Microkinetic Models of Catalytic Reactions: A Methanol Synthesis Case Study”, P. Rubert-Nason, M. Mavrikakis, C. T. Maravelias, L. C. Grabow, L. T. Biegler, AIChE Journal 60,1336 (2014). [DOI]

  2. “Bifunctional Anode Catalysts for Direct Methanol Fuel Cells”, J. Rossmeisl, P. Ferrin, G. A. Tritsaris, A. U. Nilekar, S. Koh, S. E. Bae, S. R. Brankovic, P. Strasser, M. Mavrikakis, Energy & Environmental Science 5, 8335 (2012). [DOI]

  3. “Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation”, L. C. Grabow, M. Mavrikakis, ACS Catalysis 1, 365 (2011). [DOI]

  4. “Structure Sensitivity of Methanol Electrooxidation on Transition Metals”, P. Ferrin, M. Mavrikakis, Journal of the American Chemical Society 131, 14381 (2009). [DOI]

  5. “Reactivity Descriptors for Direct Methanol Fuel Cell Anode Catalysts”, P. Ferrin, A. U. Nilekar, J. Greeley, M. Mavrikakis, J. Rossmeisl, Surface Science 602, 3424 (2008). [DOI]

  6. “Prediction of Experimental Methanol Decomposition Rates on Platinum from First Principles”, S. Kandoi, J. Greeley, M. A. Sanchez-Castillo, S. T. Evans, A. A. Gokhale, J. A. Dumesic, M. Mavrikakis, Topics in Catalysis 37, 17 (2006). [DOI]

  7. “Effect of Sn on the Reactivity of Cu Surfaces”, A. A. Gokhale, G. W. Huber, J. A. Dumesic, M. Mavrikakis, Journal of Physical Chemistry B 108, 14062 (2004). [DOI]

  8. “Competitive Paths for Methanol Decomposition on Pt(111)”, J. Greeley, M. Mavrikakis, Journal of the American Chemical Society 126, 3910 (2004). [DOI]

  9. “The Adsorption and Dissociation of O2 Molecular Precursors on Cu: The Effect of Steps”, Y. Xu, M. Mavrikakis, Surface Science 538, 219 (2003). [DOI]

  10. “CO Vibrational Frequencies on Methanol Synthesis Catalysts: A DFT Study”, J. Greeley, A. A. Gokhale, J. Kreuser, J. A. Dumesic, H. Topsoe, N. Y. Topsoe, M. Mavrikakis, Journal of Catalysis 213, 63 (2003). [DOI]

  11. “A First-Principles Study of Methanol Decomposition on Pt(111)”, J. Greeley, M. Mavrikakis, Journal of the American Chemical Society 124, 7193 (2002). [DOI]

  12. “Methanol Decomposition on Cu(111): A DFT Study”, J. Greeley, M. Mavrikakis, Journal of Catalysis 209,291 (2002). [DOI]