Icosahedral cluster formation in Ni-based hydrogen separation amorphous membranes and the effect of hydrogenation—a first principles structural study

Autor: Madhura Hulyalkar, Wenye Ye, Dhanesh Chandra, Leslie T. Mushongera
Rok vydání: 2021
Předmět:
Zdroj: Journal of Molecular Modeling. 28
ISSN: 0948-5023
1610-2940
Popis: The demand for hydrogen is increasing due to commercialization of fuel cells. Palladium (Pd)-based crystalline membranes have been used for separation of hydrogen from a mixture of gases in coal-based power generation process. However, very high cost of Pd has prompted to explore inexpensive alternative alloys. Amorphous Ni-Nb-Zr alloy membranes are promising cheaper alternatives which exhibit comparable hydrogen permeability to Pd membranes at nominal temperature of ~ 400 °C. Constant exposure to high temperature and hydrogen pressure may lead to changes in the local atomic structure and possible devitrification of membrane. It is critical to understand short-range order of these membranes in order to improve their hydrogen permeability and durability. Icosahedral clusters are the building blocks of amorphous material and hydrogen is expected to interact with them in various different ways. The density functional theory-based molecular dynamics (DFT-MD) approach is the best suited approach to study the local atomic structures for (Ni
Databáze: OpenAIRE
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