Monte Carlo simulations of surface segregation to discover new hydrogen separation membranes

Journal article (2023)

Authors

J.I. Postma Team Joris Dik - Mechanical, Maritime and Materials Engineering
A. Ferrari Team Marcel Sluiter - Mechanical, Maritime and Materials Engineering
A.J. Bottger Team Amarante Bottger - Mechanical, Maritime and Materials Engineering
Research Group
Team Amarante Bottger (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2023 J.I. Postma, A. Ferrari, A.J. Bottger
DOI
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https://doi.org/10.1016/j.ijhydene.2022.10.057
Monte Carlo Palladium Hydrogen separation Miedema's model Ternary alloys High throughput
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Published Date

2023

Language

English

Faculty

Mechanical, Maritime and Materials Engineering

Department

Materials Science and Engineering

Research Group

Team Amarante Bottger

Abstract

Surface compositions play a predominant role in the efficiency and lifetime of membranes and catalysts. The surface composition can change during operation due to segregation, thus controlling and predicting the surface composition is essential. Computational modelling can aid in predicting alloy stability, along with designing surface alloys and near-surface alloys that can outperform existing materials. In this work, a computational model to predict surface segregation in ternary alloys is developed. The model, based on Miedema's semi-empirical model and Monte Carlo simulations, enables to predict long- and short-range ordering in the surface and subsurface layers. It is used to screen a vast range of alloy compositions to design a novel ternary Pd-based material for H2 separation membranes. The addition of specific amounts of Cu and Zr to Pd is expected to reduce poisoning and enhance the permeability as compared to pure Pd.