MXenes, two-dimensional transition-metal carbides and nitrides, are typically obtained from MAX phases, yet historical reports suggest a broader, largely unexplored chemical space. Here we combine machine-learning-assisted database mining with experiments to uncover overlooked multilayer (ml) MXenes. Screening of repositories reveals a"Treasure Chest"of 38 previously synthesized but unrecognized ml-MXene candidates. Guided by these findings, we rediscover five MXenes using a rapid, scalable self-propagating high-temperature synthesis that requires no sustained external heating and completes within minutes. Inspired by the identified chemistries, we further realize 11 previously unexplored rare-earth-based M2CT2 MXenes (M= Pr, Nd, Sm, Gd, Tb, Ho, and Tm). Experiments and theory reveal semiconducting behavior and diverse magnetic states across this family. Together, these results expand the MXene family and demonstrate a data-driven strategy for accelerating materials discovery through sustainable methods.
ABSTRACT Metal phosphosulfides have emerged as unique multifunctional materials, but they present unique synthesis challenges compared to more established material classes such as oxides and nitrides. As a consequence, experimental development and theoretical understanding of phosphosulfides have focused on individual...
Javier Sanz Rodrigo, Nicholas A. Kryger-Nelson, Lena A. Mittmann et al.· Small· 1 citation
Rare-earth transition-metal borides offer critical structural motifs for permanent-magnet design; however, the manganese-rich regions within these compositional phase spaces remain largely unexplored. In this work, we develop an advanced machine-learning-assisted discovery framework to explore Y-Mn-B ternary system. St...
Wei-Yi Xia, Shen Wei, Maxim Moraru et al.· 0 citations
ABSTRACT One of the most formidable challenges in materials chemistry is the rational design of functionalities capable of dramatically enhancing performance. However, it is well-known that the discovery of promising materials often requires several decades of continuous trial-and-error. Herein, we show an interpretabl...
Wenqin Peng, S. Hayashi, Abraham Castro Garcia et al.· Science and Technology of Ad...· 0 citations
A data-driven framework combining explainable machine learning (ML) with large-scale virtual library generation with large-scale virtual library generation is presented, establishing a practical route from experimental data to actionable catalyst designs.
Xuefeng Li, Haoke Qiu, Hanwen Pei et al.· Journal of Physical Chemistr...· 0 citations
This work demonstrates how machine learning models can accelerate the high-throughput screening of metal oxides’ oxygen defect thermodynamics to identify promising novel TCH candidates and discusses how liquid metal-mediated thermochemical redox can serve as a promising alternative approach due its drastically reduced...
Matthew D. Witman, A. Ambrosini, Sean R. Bishop et al.· ECS Meeting Abstracts· 0 citations
This work combines large-scale computational exploration with accelerated experimental synthesis to uncover underexplored regions of Li/Na-containing metal oxide chemistries relevant to electrochemical energy storage and develops solid-state and wet-chemical synthesis platforms supported by automation, robotics, and AI...
Yan Zeng, Xiaozhao Liu· ECS Meeting Abstracts· 0 citations
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