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

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