MXenes
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Related Articles from SNS
How tuning atomic order and surface chemistry can shape MXenes
How tuning atomic order and surface chemistry can shape MXenes Sadie Harley Scientific Editor Robert Egan Associate Editor Scientists at the U.S. Department of Energy's (DOE) Argonne National Laboratory are helping show what it means to design a material almost atom-by-atom. In two publications, scientists show they can carefully choose the types of atoms in a material, where those atoms sit and what is attached to the surfaces of its atom-thin layers. That level of control lets them tailor...
Benchmark Dataset for Catalysis on 2D MXenes
arXiv:2606.00794v1 Announce Type: cross Abstract: Merging first-principles calculations with machine learning (ML), we aim to accelerate the exploration of catalytic behaviour in novel materials. We focus on two-dimensional (2D) Ti$_2$CT$_y$ MXenes, whose versatile surface chemistry makes them particularly compelling candidates for catalysis. Resolving their composition and structure under realistic conditions exceeds the reach of standard density functional theory (DFT) due to computational...