Evaluation of small-angle x-ray scattering data of a Raney-type Ni catalyst with computer simulation

Gergely Tóth, Krisztina Körmendi, Attila Vrabecz, A. Bóta

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

A reverse Monte Carlo-type simulation method was developed for the evaluation of anomalous small-angle x-ray scattering data of a Raney-type Ni catalyst. Based on other experimental data the catalytic Ni particles were modeled as small crystalline cylinders dispersed in the matrix. The average size of the Ni particles and their pair-correlation function were determined. Despite the unknown density of the catalyst, it is shown that each particle has about 2 neighbors in the first neighboring shell independent of the modeling density, and the position of the first peak of the pair-correlation function does not depend on the modeling density. A method was elaborated to get reasonable performance of the Reverse Monte Carlo-type simulation. The scattered intensity was calculated on the basis of probe scattering atoms put inside the cylinders. The effects of the omission of the real number of the atoms, the unknown density, the lack of normalization and the uncertainties in the cross sections were unified in two constants that were determined during the simulation. The method can be used for nanoparticles with other shape, where analytic form factors are complicated, and it may be powerful in the investigation of the usually neglected or simplified inter-particle structure of these systems.

Original languageEnglish
Pages (from-to)10634-10640
Number of pages7
JournalThe Journal of Chemical Physics
Volume121
Issue number21
DOIs
Publication statusPublished - Dec 1 2004

Fingerprint

x ray scattering
computerized simulation
Scattering
catalysts
X rays
Atoms
Catalysts
evaluation
Computer simulation
Nanoparticles
Crystalline materials
real numbers
simulation
atoms
form factors
nanoparticles
probes
cross sections
matrices
scattering

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Evaluation of small-angle x-ray scattering data of a Raney-type Ni catalyst with computer simulation. / Tóth, Gergely; Körmendi, Krisztina; Vrabecz, Attila; Bóta, A.

In: The Journal of Chemical Physics, Vol. 121, No. 21, 01.12.2004, p. 10634-10640.

Research output: Contribution to journalArticle

Tóth, Gergely ; Körmendi, Krisztina ; Vrabecz, Attila ; Bóta, A. / Evaluation of small-angle x-ray scattering data of a Raney-type Ni catalyst with computer simulation. In: The Journal of Chemical Physics. 2004 ; Vol. 121, No. 21. pp. 10634-10640.
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