Journal article

DFT Study of MAX Phase Surfaces for Electrocatalyst Support Materials in Hydrogen Fuel Cells

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Publication Details

Author list: Gertzen Jonathan, Levecque Pieter, Rampai Tokoloho, van Heerden Tracey


Publication year: 2021

Journal: npj Computational Materials

Volume number: 14

ISSN: 2057-3960

eISSN: 2057-3960



In moving towards a greener global energy supply, hydrogen fuel cells are expected to play an increasingly significant role. New catalyst support materials are being sought with increased durability. MAX phases show promise as support materials due to their unique properties. The layered structure gives rise to various potential (001) surfaces. DFT is used to determine the most stable (001) surface terminations of Ti2AlC, Ti3AlC2 and Ti3SiC2. The electrical resistivities calculated using BoltzTraP2 show good agreement with the experimental values, with resistivities of 0.460 µΩ m for Ti2AlC, 0.370 µΩ m for Ti3AlC2 and 0.268 µΩ m for Ti3SiC2. Surfaces with Al or Si at the surface and the corresponding Ti surface show the lowest cleavage energy of the different (001) surfaces. MAX phases could therefore be used as electrocatalyst support materials, with Ti3SiC2 showing the greatest potential.


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Last updated on 2021-11-02 at 12:54