Solid-state NMR spectroscopy and plane-wave DFT reveal the structure of pores/defects of mesoporous hexagonal boron nitride (p-BN).
Detailed description of the molecular structure of the pores will facilitate the development of improved adsorption materials.
- 1H-15N heteronuclear correlation solid-state NMR experiments identify N-Hx (x = 1-3) species on the pore edges.
- Ultra-high field 35.2 T 11B homonuclear correlation NMR experiments reveal that clusters of boron oxide connect to the BN framework via BN2O species.
- 11B-15N heteronuclear correlation NMR experiments suggest that boron oxide terminations are abundant.
- Plane-wave DFT calculations corroborate the presence of oxide and hydroxide terminated B and N-H terminated pores/defects.
R.W. Dorn, P.M. Heintz, I. Hung, K. Chen, J.S. Oh, T.H. Kim, L. Zhou, Z. Gan, W. Huang,* A.J. Rossini.* "Atomic-Level Structure of Mesoporous Hexagonal Boron Nitride Determined by High-Resolution Solid-State Multinuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations," Chem. Mater., 2022, 34, 1649-1665.