Molecular modeling and simulation of Raney Nickel: From alloy precursor to the final porous catalyst

• A novel simulation strategy for modeling the porous structure of Raney Nickel is presented.
• The initial alloy composition of the precursor, which is important, is taken into account in this work.
• The characterization of the modeled structures is in agreement with experimental findings.
• The simulations reveal the influence of the Aluminum content on the pore formation.
• The approach reported in the paper is generally applicable for studying amorphous mesoporous structures in silico.

Raney Nickel is a nanostructured catalyst which is used in a variety of industrial processes. It has a characteristic porous, amorphous structure. Since the structure of both the precursor alloy and the active form of Raney Nickel is determining the catalytic activity and performance, it is crucial to use realistic porous structures for simulating the catalytic reaction. The simulation protocol for the formation of porous Raney Nickel is shown in this study. The structures are then characterized in silico by means of typical characteristics such as the pore size, pore size distribution, density, free volume and free surface. In addition to this, the influence of the Aluminum content in the final form of the catalyst after pore formation is investigated. Furthermore, the cell size of the unit cell was doubled in x, y, and z directions to elucidate the influence of the impact of the cell size on the pore size.

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