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A DFT and HRTEM Study on MoS2/Co: Locating Promoters in Catalytic Nanostructures

Published online by Cambridge University Press:  10 March 2011

Manuel Ramos ,
Gilles Berhault ,
Jose Rurik Farias ,
Jose Trinidad Elizalde ,
Domingo Ferrer ,
Brenda Torres  and
R. R. Chianelli
Manuel Ramos
Affiliation:
Departamento de Física y Matemáticas, Instituto de Ingeniería y Tecnología-UACJ, Avenida del Charro #610, Cuidad Juárez, MX. CP.32310 University of Texas at El Paso, Materials Research and Technology Institute, 303 Burges Hall, El Paso, Texas 79902, U.S.A
Gilles Berhault
Affiliation:
Institut de Recherches sur la Catalyse et l’Environnement, IRCELYON, CNRS –Université de Lyon, Villeurbanne, 69100, France
Jose Rurik Farias
Affiliation:
Departamento de Física y Matemáticas, Instituto de Ingeniería y Tecnología-UACJ, Avenida del Charro #610, Cuidad Juárez, MX. CP.32310
Jose Trinidad Elizalde
Affiliation:
Departamento de Física y Matemáticas, Instituto de Ingeniería y Tecnología-UACJ, Avenida del Charro #610, Cuidad Juárez, MX. CP.32310
Domingo Ferrer
Affiliation:
Microelectronics Research Center, University of Texas at Austin, Austin, TX. 78751, U.S.A.
Brenda Torres
Affiliation:
University of Texas at El Paso, Materials Research and Technology Institute, 303 Burges Hall, El Paso, Texas 79902, U.S.A
R. R. Chianelli
Affiliation:
University of Texas at El Paso, Materials Research and Technology Institute, 303 Burges Hall, El Paso, Texas 79902, U.S.A
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Abstract

Locating cobalt promoters on catalytically MoS2 structures is a challenging task to achieve; this is due to the size on those MoS2 nanostructures. Previous reports in the literature indicate that specific locations for Co in MoS2 slabs are (1010)-plane creating either a sulfur-Co or Molybdenum-Co termination edge, due to lower energy required for the permutation Mo, S and Co to occur. We present results obtained from Density Functional Theory study done on the interface between MoS2 and Co9S8 crystal structures; the interface show an interesting thiocubane cluster and it is suspected to be the responsible for Mo-S-Co bonding to exist, along with HDS reaction. In order to understand electronic properties on thiocubane Density of States and Mulliken Population Analysis calculations were implemented using Cambridge Serial Total Energy Package (CASTEP). Results indicate a strong electron donation from Co to Mo through intermediate sulfur atom bonded to both metals while an enhanced metallic character is also found.

Keywords

catalyticnanostructuretransmission electron microscopy (TEM)
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1309: Symposium EE – Solid-State Chemistry of Inorganic Materials VIII , 2011 , mrsf10-1309-ee10-08
Copyright
Copyright © Materials Research Society 2011

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References

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