Understanding the Effect of Oxygen on M5AX4 Structure, Stability, and Mechanical Properties
Marley Downes, Martin Dahlqvist, Paweł Piotr Michałowski, Johanna Rosen, Yury Gogotsi
TL;DR
This study explores how oxygen affects the structure and properties of M5AX4 materials, which are important for creating new nanomaterials.
Contribution
The paper reveals how oxygen stabilizes M5AX4 MAX phases and influences their mechanical and electronic properties.
Findings
Oxygen incorporation stabilizes M5AX4 MAX phases by forming oxycarbide layers.
Electronic and mechanical properties of M5AX4 MAX phases were calculated for potential MXene applications.
Layer-by-layer elemental analysis was conducted on three M5AX4 compositions.
Abstract
M5X4, the newest and thickest structures in the MXene family, shows promise as mechanically robust nanomaterials. However, the essential role of oxide in their synthesis is poorly understood, which poses a challenge for discovering new M5AX4 MAX phase precursors. One possibility is that oxygen dissolves into the carbon sublattice, forming stable oxycarbide layers within the MAX phase. Herein, we investigate the layer-by-layer elemental composition of three M5AX4 compositions: Ti2.5Ta2.5AlC4, Ti2.675Nb2.325AlC4, and Mo4VAlC4. By modeling the structural stability of each composition, we investigate the possible stabilizing role of oxygen. To guide future application of M5X4 MXenes, we also calculate the electronic structure and mechanical properties of the parent M5AX4 MAX phases. This work clarifies the role of oxygen incorporation into MAX phases and its implications for the synthesis…
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Taxonomy
TopicsMXene and MAX Phase Materials · Energetic Materials and Combustion · Boron and Carbon Nanomaterials Research