Researchers have uncovered a new, kinetically stabilized form of bismuth vanadate and identified existing MXenes using AI and supercomputers, according to studies published in Nature Communications and Science.
Materials science is experiencing a dual push toward new discovery, driven by detailed heating observations in the laboratory and artificial intelligence trawling through literature databases. In recent findings published in Nature Communications, researchers closely followed how molecular precursors break apart and transform during heating. Rather than focusing solely on the final product, the team investigated intermediate phases that appear during conversion, uncovering a route to materials that are difficult or impossible to obtain through conventional synthesis.
Uncovering β-BiVO4 Through Intermediate Heating Phases
Scientists working with specially designed single-source precursors monitored how molecules changed as temperatures increased. This approach exposed several previously unknown material phases, including a new form of bismuth vanadate (BiVO4) named β-BiVO4
by the research team.
BiVO4 has attracted attention in clean energy research because of its useful band gap, providing the energy it needs to absorb sunlight and drive chemical reactions. Its properties allow it to absorb sunlight effectively while supplying enough energy to split water and generate clean hydrogen fuel. The newly identified β-BiVO4 has an atomic arrangement that differs from known forms of the material, alongside a significantly larger band gap that alters how it interacts with light.
When materials are made by heating, scientists usually focus on the final product, the ‘B’ that results from ‘A.’ But this study shows that there are many fascinating stages in between ‘A’ and ‘B,’ and these hidden steps, could be just as important.
Dr. Sebastian Pike, Department of Chemistry, University of Warwick
To observe these normally hidden states, researchers combined solid-state NMR spectroscopy, X-ray diffraction, and pair distribution function analysis. Another hidden material identified during the experiments was able to store large amounts of lithium, raising the possibility that it could contribute to next-generation battery technologies, according to the findings.
What’s exciting is that these ‘in-between’ materials aren’t just stepping stones — they can have useful properties in their own right. By understanding and controlling how they form, we can start to design better materials for batteries, catalysis, and solar energy.
Dr. Dominik Kubicki, School of Chemistry, University of Birmingham
AI and Supercomputers Unearth 33 Hidden MXenes
Meanwhile, in research published online on October 29, 2026, in the journal Science, a team led by Linköping University used artificial intelligence and supercomputers to search materials databases for hidden and forgotten MXenes. Johanna Rosén, Professor of Materials Physics at Linköping University, noted that researchers sometimes reinvent the wheel unaware that discoveries were already made decades ago, such as in Germany in the 1970s.
Working alongside colleagues in Estonia and Finland, the research group identified 33 already existing MXenes that the research field had not been aware of, and subsequently created 11 new ones. Basic MXenes consist of a metal combined with carbon or nitrogen atoms, structured in only a few atomic layers to yield an extremely large surface area relative to weight.
The research team also managed to create the MXenes in a completely new way without external heating in just a few seconds, requiring significantly fewer hazardous chemicals and less water than previous methods. Ali Saffar Shamshirgar, researcher at Linköping University and first author of the Science article, emphasized that discovering new compositions expands possibilities for applications in sustainability, water purification, energy storage, telecommunications, and biomedicine.