Abstract
MXenes are promising materials for rechargeable metal ion batteries and supercapacitors due to their high energy storage capacities, high electrical and ionic conductivities, and ease of synthesis. In this study, we predict the structure and properties of hitherto unexplored Ti-boron nitride MXenes (Ti3BN and Ti3BNT2 where T = F, O, OH) using high-throughput density functional theory calculations. We identify multiple stable structures exhibiting high thermodynamic and mechanical stability with B and N atoms evenly dispersed in the lattice sites. The predicted properties of the BN MXenes show remarkable similarities to their carbide counterparts, including in their metallicity, elastic constants, and cation absorption properties. Significantly, these novel MXene compounds display high lithium storage capacities (>250 mA h g−1), as well as suitability for non-lithium ion storage (Na, K, Ca, Mg), making them attractive candidates for both batteries and supercapacitors. This class of MXenes therefore merits further theoretical and experimental investigation.
| Original language | English |
|---|---|
| Pages (from-to) | 9086-9096 |
| Number of pages | 11 |
| Journal | Nanoscale |
| Volume | 14 |
| Issue number | 25 |
| DOIs | |
| State | Published - Jun 14 2022 |
Funding
This manuscript has been authored by UT-Battelle, LLC under contract no. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( https://energy.gov/downloads/doe-public-access-plan ). This research is sponsored by the Fluid Interface Reactions, Structures, and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. This research used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under contract no. DE-AC02-05CH11231.
