skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
Scienomics, Inc.; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1396264
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Computational Materials Science; Journal Volume: 99
Country of Publication:
United States
Language:
English
Subject:
Molecular Dynamics; alloy; catalysis; mesopore

Citation Formats

Schweizer, Sabine, Chaudret, Robin, Low, John, and Subramanian, Lalitha. Molecular modeling and simulation of Raney Nickel: From alloy precursor to the final porous catalyst. United States: N. p., 2015. Web. doi:10.1016/j.commatsci.2014.12.022.
Schweizer, Sabine, Chaudret, Robin, Low, John, & Subramanian, Lalitha. Molecular modeling and simulation of Raney Nickel: From alloy precursor to the final porous catalyst. United States. doi:10.1016/j.commatsci.2014.12.022.
Schweizer, Sabine, Chaudret, Robin, Low, John, and Subramanian, Lalitha. Sun . "Molecular modeling and simulation of Raney Nickel: From alloy precursor to the final porous catalyst". United States. doi:10.1016/j.commatsci.2014.12.022.
@article{osti_1396264,
title = {Molecular modeling and simulation of Raney Nickel: From alloy precursor to the final porous catalyst},
author = {Schweizer, Sabine and Chaudret, Robin and Low, John and Subramanian, Lalitha},
abstractNote = {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.},
doi = {10.1016/j.commatsci.2014.12.022},
journal = {Computational Materials Science},
number = ,
volume = 99,
place = {United States},
year = {Sun Mar 01 00:00:00 EST 2015},
month = {Sun Mar 01 00:00:00 EST 2015}
}