New Publication: Hidden 3D Topology of MXenes
This is a 3D reconstruction of the MXene atomic lattice and missing atoms (titanium vacancies) in red. Animation by Grace Guinan and Steven Spurgeon, National Laboratory of the Rockies.
I am excited to share our latest research, recently published in Nature Communications: "Revealing the hidden third dimension of point defects in two-dimensional MXenes".
While we typically think of two-dimensional materials as perfectly flat, they often consist of multiple atomic layers where point defects, such as atomic vacancies, govern many of their functional properties. Historically, resolving the exact three-dimensional arrangement of these defects across multi-layered 2D materials has been a fundamental challenge, making rational defect engineering incredibly difficult.
To solve this, we developed a new artificial intelligence-guided electron microscopy workflow. This approach allows us to:
Map the 3D topology and clustering of atomic vacancies across hundreds of thousands of lattice sites in Ti3C2Tx MXenes
Deconvolve 3D structural information from 2D projection images at scale.
Classify a complete hierarchy of defect structures, ranging from isolated single vacancies to complex, multi-layer nanopores.
By extracting this large-scale data, we can directly correlate the distribution of these defects with specific synthesis pathways, yielding a richer understanding of defect formation and interaction mechanisms corroborated by molecular dynamics simulations.
Highlighting Exceptional Leadership
I want to specifically highlight the phenomenal work of Grace Guinan, who led this project as a Science Undergraduate Laboratory Internship (SULI) intern. Grace took the lead in developing the machine learning methodology, executed the comprehensive data analysis, and wrote the original manuscript. Her contributions were instrumental in establishing this generalizable framework for understanding point defects across large volumes.
Article: Read the full open-access paper in Nature Communications here
News Release: Read the NLR news release here
Reference
Guinan, G., Smeaton, M. A., Wyatt, B. C., Goldy, S., Egan, H., Glaws, A., Tucker, G. J., Anasori, B., & Spurgeon, S. R. (2026). Revealing the hidden third dimension of point defects in two-dimensional MXenes. Nature Communications.