Atoms in molecules theory for exploring the nature of the MoS<inf>2</inf> catalyst edges sites

Abstract:

The nature of the MoS2 catalyst edge was studied using the atoms in molecules theory. The network of bond paths describing the atomic connectivity has shown that the exposed graph of this edge results from the packing of polyhedra, with six vertexes and four faces, located at the Mo edges and polyhedra, with five vertexes and three faces, located at both sides of the S edge. The former polyhedra are bonded by a much bigger electron density suggesting a relationship between this fact and the smaller necessary energy to create a sulfur vacancy on the S edges than the Mo edges. Additionally, we have found that potential active sites on the catalyst surface can be localized visualizing the outermost interatomic surfaces. © 2006 Elsevier B.V. All rights reserved.

Año de publicación:

2007

Keywords:

• density functional theory
• Molybdenum sulfide catalyst
• Atoms in molecules theory

Fuente:

scopus