277 DFT Modeling of MoS2-Co9S8 Interface and Confirmed with HRTEM Understanding Promotion in Unsupported Catalytical Materials

Thursday, November 5, 2009: 11:40 AM
Brahma (Camino Real Hotel)
Manuel Ramos , Material Research and Technology Institute, University of Texas at El Paso, El Paso, TX
Brenda Torres , Material Research and Technology Institute, University of Texas at El Paso, El Paso, TX
Domingo Ferrer, PhD , Microelectronics Research Center, Austin, TX
Miguel Castro-Colin , Department of Physics, University of Texas at El Paso, El Paso, TX
Russell Chianelli , Material Research and Technology Institute, University of Texas at El Paso, El Paso, TX
Density functional theory has been used as a powerful scientific tool in understanding atomic interaction in molecules and crystal structures. Based on information published in the literature, DFT modeling is present.  The interaction of the two crystal structures MoS2 and Co9S8, both with very different space groups, have been confirmed to have potential catalytical properties and tested for sulfur removal in the oil industry. The aim of this study is to understand the “promotion effect” which is the location of either cobalt or nickel atoms in the MoS2/Co place where a HDS reaction takes place by removing sulfur atoms from crude oil. This study was done using crystal builder module contained in Cerius2 molecular modeling. The results are confirmed with the aid of HRTEM techniques using a FEI Tecnai TF20 (200kV) equipped with a STEM unit, high-angle annular dark-field (HAADF) detector and X-Twin lenses.