Spontaneous dynamical disordering of borophenes in MgB 2 and related metal borides.

Autor: Li S; Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA. li77@llnl.gov., Gunda H; Sandia National Laboratories, Livermore, CA, 94551, USA.; Department of Chemical Engineering, Indian Institute of Technology, Gandhinagar, Gujarat, 382355, India., Ray KG; Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Wong CS; Sandia National Laboratories, Livermore, CA, 94551, USA., Xiao P; Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Friddle RW; Sandia National Laboratories, Livermore, CA, 94551, USA., Liu YS; Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA., Kang S; Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Dun C; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA., Sugar JD; Sandia National Laboratories, Livermore, CA, 94551, USA., Kolasinski RD; Sandia National Laboratories, Livermore, CA, 94551, USA., Wan LF; Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Baker AA; Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Lee JRI; Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Urban JJ; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA., Jasuja K; Department of Chemical Engineering, Indian Institute of Technology, Gandhinagar, Gujarat, 382355, India., Allendorf MD; Sandia National Laboratories, Livermore, CA, 94551, USA., Stavila V; Sandia National Laboratories, Livermore, CA, 94551, USA. vnstavi@sandia.gov., Wood BC; Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA. brandonwood@llnl.gov.
Jazyk: angličtina
Zdroj: Nature communications [Nat Commun] 2021 Nov 01; Vol. 12 (1), pp. 6268. Date of Electronic Publication: 2021 Nov 01.
DOI: 10.1038/s41467-021-26512-4
Abstrakt: Layered boron compounds have attracted significant interest in applications from energy storage to electronic materials to device applications, owing in part to a diversity of surface properties tied to specific arrangements of boron atoms. Here we report the energy landscape for surface atomic configurations of MgB 2 by combining first-principles calculations, global optimization, material synthesis and characterization. We demonstrate that contrary to previous assumptions, multiple disordered reconstructions are thermodynamically preferred and kinetically accessible within exposed B surfaces in MgB 2 and other layered metal diborides at low boron chemical potentials. Such a dynamic environment and intrinsic disordering of the B surface atoms present new opportunities to realize a diverse set of 2D boron structures. We validated the predicted surface disorder by characterizing exfoliated boron-terminated MgB 2 nanosheets. We further discuss application-relevant implications, with a particular view towards understanding the impact of boron surface heterogeneity on hydrogen storage performance.
(© 2021. This is a U.S. Government work and not under copyright protection in the US; foreign copyright protection may apply.)
Databáze: MEDLINE
Externí odkaz: