First-principles study of the nature of small nickel sulfide particles

Issue title: II Congress of Theoretical and Computational Physical Chemistry, Choroni, Venezuela, 2008

Guest editors: H. Soscunxy, F. Ruettez and A. Sierraltaz

Article type: Research Article

Authors: Aray, Yosslen^{a; *} | Vidal, Alba B.^a | Coll, David Santiago^a | Rodriguez, Jesus^a | Vega, David^b

Affiliations: [a] Centro de Química, IVIC, Apartado 21827, Caracas 1020 A, Venezuela | [b] FACYT, Universidad de Carabobo, Valencia, Venezuela | [x] Centro Nacional de Tecnologia Quimica CNTQ, Complejo Tecnologico Simon Rodriguez CTSR, La Carlota, Caracas, Venezuela | [y] Departamento de Quimica, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas IVIC, Caracas, Venezuela

Correspondence: [*] Corresponding author. Tel.: +58 212 504 1336; Fax: +58 212 504 1350; E-mail: yosslenrafael@hotmail.com.

Abstract: The nature of small nickel sulfide clusters was explored using the atoms in molecules theory and a based-electrostatic potential methodology. It was found that Ni3S4, whose structure corresponds to a C3V {7, 9, 3} pyramid, should be (at 0 K) the most stable of the studied nickel sulfide clusters. Electrostatic potential results suggest that the Lewis acidity of the studied cluster is much larger (and therefore much more HDS reactive) than the respective acidity of the practically inactive Ni3S2 (111) surfaces. Atomistic thermodynamic calculations have shown that at typical HDS working conditions very small particles of non supported nickel sulphide should be mainly present as Ni3S4 cluster.

Keywords: Nickel sulfide particles, density functional theory, hydrodesulfurization, atoms in molecules, electrostatic potential, first-principles atomic thermodynamic

DOI: 10.3233/JCM-2009-0305

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 9, no. 4-6, pp. 301-312, 2009