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

Postma, J.I.; Ferrari, A.; Bottger, A.J.

doi:10.1016/j.ijhydene.2022.10.057

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

Title

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

Author

Postma, J.I. (TU Delft Team Joris Dik)
Ferrari, A. (TU Delft Team Marcel Sluiter)
Bottger, A.J. (TU Delft Team Amarante Bottger)

Date

2023

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.

Subject

High throughput
Hydrogen separation
Miedema's model
Monte Carlo
Palladium
Ternary alloys

To reference this document use:

http://resolver.tudelft.nl/uuid:3dee6d23-a923-4901-83f3-ec05c9d48434

DOI

https://doi.org/10.1016/j.ijhydene.2022.10.057

ISSN

0360-3199

Source

International Journal of Hydrogen Energy, 48 (6), 2221-2230

Part of collection

Institutional Repository