Atomic-Level Structure of Mesoporous Hexagonal Boron Nitride Determined by High-Resolution Solid-State Multinuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations

Dorn, Rick W.; Heintz, Patrick M.; Hung, Ivan; Chen, Kuizhi; Oh, Jin-Su; Kim, Tae-Hoon; Zhou, Lin; Gan, Zhehong; Huang, Wenyu; Rossini, Aaron J.

doi:10.1021/acs.chemmater.1c03791

Title: Atomic-Level Structure of Mesoporous Hexagonal Boron Nitride Determined by High-Resolution Solid-State Multinuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations

Journal Article · 08 February 2022 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.1c03791 · OSTI ID:1846439

Dorn, Rick W. ^[1]; Heintz, Patrick M. ^[1];

^[2]; Chen, Kuizhi ^[2]; Oh, Jin-Su ^[3]; Kim, Tae-Hoon ^[3];

^[3];

^[2];

^[1];

^[1]

Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
National High Magnetic Field Laboratory (NHMFL), Tallahassee, FL (United States)
Ames Lab., Ames, IA (United States)

Mesoporous hexagonal boron nitride (p-BN) has received significant attention over the last decade as a promising candidate for water cleaning/pollutant removal and hydrogen storage applications. In this work, high-resolution solid-state NMR spectroscopy and plane-wave density-functional theory (DFT) calculations are used to obtain an atomic-level description of p-BN. ¹H–¹⁵N or ¹H–¹⁴N heteronuclear (HETCOR) correlation experiments recorded with either conventional NMR at room temperature or dynamic nuclear polarization surface-enhanced spectroscopy (DNP-SENS) at ca. 100 K reveal NB₂H, NBH₂, NBH₃⁺ species residing on the edges of BN sheets. Ultra-high field 35.2 T ¹¹B NMR spectroscopy was used to resolve ¹¹B NMR signals from BN₃, BN₂O_x(OH)_1–x (x = 0–1), BNO_x(OH)_2–x (x = 0–2), BO_x(OH)_3–x (x = 0–3), and BO_x(OH)_4–x– (x = 0–4). Importantly, 2D ¹¹B dipolar double-quantum–single-quantum homonuclear correlation spectra reveal that many pore/defect sites are composed of boron oxide/hydroxide clusters connected to the BN framework through BN₂O units. 1D and 2D ¹¹B{¹⁵N} HETCOR NMR experiments, in addition to plane-wave DFT calculations of nine different structural models, further confirm the assignment of all NMR signals. The detailed structure determination of the pore and edge/defect sites within p-BN should further enable the rational design and development of next-generation p-BN-based materials. In addition, the techniques outlined here should be applicable to determine structure within other porous and/or boron-based materials.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Alfred P. Sloan Foundation; National Science Foundation (NSF); State of Florida; National Institutes of Health (NIH)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1846439

Report Number(s):: IS-J-10,724

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 4 Vol. 34; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (151)

Ab initio prediction of15N-NMR chemical shift in ?-boron nitride based on an analysis of connectivities Gastreich, Marcus; Marian, Christel M. Journal of Computational Chemistry, Vol. 19, Issue 7 https://doi.org/10.1002/(sici)1096-987x(199805)19:7<716::aid-jcc3>3.0.co;2-t	journal	May 1998
High-Resolution14N Solid-State NMR Spectroscopy Jeschke, Gunnar; Jansen, Martin Angewandte Chemie International Edition, Vol. 37, Issue 9 https://doi.org/10.1002/(sici)1521-3773(19980518)37:9<1282::aid-anie1282>3.0.co;2-t	journal	May 1998
Efficient Synthesis of Heteroatom (N or S)-Doped Graphene Based on Ultrathin Graphene Oxide-Porous Silica Sheets for Oxygen Reduction Reactions Yang, Shubin; Zhi, Linjie; Tang, Kun Advanced Functional Materials, Vol. 22, Issue 17 https://doi.org/10.1002/adfm.201200186	journal	May 2012
Engineering Homochiral Metal-Organic Frameworks for Heterogeneous Asymmetric Catalysis and Enantioselective Separation Liu, Yan; Xuan, Weimin; Cui, Yong Advanced Materials, Vol. 22, Issue 37 https://doi.org/10.1002/adma.201000197	journal	August 2010
One-Step Template-Free Synthesis of Highly Porous Boron Nitride Microsponges for Hydrogen Storage Weng, Qunhong; Wang, Xuebin; Bando, Yoshio Advanced Energy Materials, Vol. 4, Issue 7 https://doi.org/10.1002/aenm.201301525	journal	December 2013
Cooperative Catalysis by General Acid and Base Bifunctionalized Mesoporous Silica Nanospheres Huh, Seong; Chen, Hung-Ting; Wiench, Jerzy W. Angewandte Chemie International Edition, Vol. 44, Issue 12 https://doi.org/10.1002/anie.200462424	journal	March 2005
Selective Oxidation of n -Butane and Isobutane Catalyzed by Boron Nitride Venegas, Juan M.; Grant, Joseph T.; McDermott, William P. ChemCatChem, Vol. 9, Issue 12 https://doi.org/10.1002/cctc.201601686	journal	March 2017
Edge-hydroxylated Boron Nitride for Oxidative Dehydrogenation of Propane to Propylene Shi, Lei; Wang, Dongqi; Song, Wei ChemCatChem, Vol. 9, Issue 10 https://doi.org/10.1002/cctc.201700004	journal	April 2017
Direct Insight into Ethane Oxidative Dehydrogenation over Boron Nitrides Huang, Rui; Zhang, Bingsen; Wang, Jia ChemCatChem, Vol. 9, Issue 17 https://doi.org/10.1002/cctc.201700725	journal	July 2017
Probing Interactions of γ‐Alumina with Water via Multinuclear Solid‐State NMR Spectroscopy Shen, Li; Wang, Yang; Du, Jia‐Huan ChemCatChem, Vol. 12, Issue 6 https://doi.org/10.1002/cctc.201901838	journal	March 2020
Highly Selective Carbon‐Supported Boron for Oxidative Dehydrogenation of Propane Mark, Lesli O.; Dorn, Rick W.; McDermott, William P. ChemCatChem, Vol. 13, Issue 16 https://doi.org/10.1002/cctc.202100759	journal	June 2021
Heteronuclear NMR Spectroscopy as a Surface-Selective Technique: A Unique Look at the Hydroxyl Groups of γ-Alumina. Taoufik, Mostafa; Szeto, Kai C.; Merle, Nicolas Chemistry - A European Journal, Vol. 20, Issue 14 https://doi.org/10.1002/chem.201304883	journal	March 2014
Fast Acquisition of Proton‐Detected HETCOR Solid‐State NMR Spectra of Quadrupolar Nuclei and Rapid Measurement of NH Bond Lengths by Frequency Selective HMQC and RESPDOR Pulse Sequences Wijesekara, Anuradha V.; Venkatesh, Amrit; Lampkin, Bryan J. Chemistry – A European Journal, Vol. 26, Issue 35 https://doi.org/10.1002/chem.202000390	journal	May 2020
Structural information from quadrupolar nuclei in solid state NMR Ashbrook, Sharon E.; Duer, Melinda J. Concepts in Magnetic Resonance Part A, Vol. 28A, Issue 3 https://doi.org/10.1002/cmr.a.20053	journal	January 2006
Boron Nitride for Hydrogen Storage Lale, Abhijeet; Bernard, Samuel; Demirci, Umit B. ChemPlusChem, Vol. 83, Issue 10 https://doi.org/10.1002/cplu.201800168	journal	June 2018
Adsorbent Materials for Carbon Dioxide Capture from Large Anthropogenic Point Sources Choi, Sunho; Drese, Jeffrey H.; Jones, Christopher W. ChemSusChem, Vol. 2, Issue 9, p. 796-854 https://doi.org/10.1002/cssc.200900036	journal	September 2009
Simple Synthesis of Two-Dimensional Micro/Mesoporous Boron Nitride: Synthesis of Micro/Mesoporous Two-Dimensional Boron Nitride Maleki, Mahdi; Beitollahi, Ali; Shokouhimehr, Mohammadreza European Journal of Inorganic Chemistry, Vol. 2015, Issue 14 https://doi.org/10.1002/ejic.201500194	journal	April 2015
Two-Dimensional Multiple-Quantum MAS NMR of Quadrupolar Nuclei. Acquisition of the Whole Echo Brown, Steven P.; Wimperis, Stephen Journal of Magnetic Resonance, Vol. 124, Issue 1 https://doi.org/10.1006/jmre.1996.1059	journal	January 1997
Coupling Amplification in 2D MAS NMR and Its Application to Torsion Angle Determination in Peptides Hong, Mei; Gross, John D.; Rienstra, Chad M. Journal of Magnetic Resonance, Vol. 129, Issue 1 https://doi.org/10.1006/jmre.1997.1242	journal	November 1997
An Improved Broadband Decoupling Sequence for Liquid Crystals and Solids Fung, B. M.; Khitrin, A. K.; Ermolaev, Konstantin Journal of Magnetic Resonance, Vol. 142, Issue 1 https://doi.org/10.1006/jmre.1999.1896	journal	January 2000
SIMPSON: A General Simulation Program for Solid-State NMR Spectroscopy Bak, Mads; Rasmussen, Jimmy T.; Nielsen, Niels Chr Journal of Magnetic Resonance, Vol. 147, Issue 2 https://doi.org/10.1006/jmre.2000.2179	journal	December 2000
NMR Nomenclature: Nuclear Spin Properties and Conventions for Chemical Shifts Harris, Robin K.; Becker, Edwin D.; Cabral de Menezes, Sonia M. Solid State Nuclear Magnetic Resonance, Vol. 22, Issue 4 https://doi.org/10.1006/snmr.2002.0063	journal	December 2002
Frequency-switched pulse sequences: Homonuclear decoupling and dilute spin NMR in solids Bielecki, A.; Kolbert, A. C.; Levitt, M. H. Chemical Physics Letters, Vol. 155, Issue 4-5 https://doi.org/10.1016/0009-2614(89)87166-0	journal	March 1989
Enhancing sensitivity of quadrupolar nuclei in solid-state NMR with multiple rotor assisted population transfers Kwak, Hyung-Tae; Prasad, Subramanian; Clark, Ted Solid State Nuclear Magnetic Resonance, Vol. 24, Issue 2-3 https://doi.org/10.1016/S0926-2040(03)00051-1	journal	September 2003
Natural zeolites as effective adsorbents in water and wastewater treatment Wang, Shaobin; Peng, Yuelian Chemical Engineering Journal, Vol. 156, Issue 1 https://doi.org/10.1016/j.cej.2009.10.029	journal	January 2010
Synthesis of mesoporous hexagonal boron nitride fibers with high surface area for efficient removal of organic pollutants Xue, Lili; Lu, Binzeng; Wu, Zhong-Shuai Chemical Engineering Journal, Vol. 243 https://doi.org/10.1016/j.cej.2014.01.033	journal	May 2014
Boron nitride-based materials for the removal of pollutants from aqueous solutions: A review Yu, Shujun; Wang, Xiangxue; Pang, Hongwei Chemical Engineering Journal, Vol. 333 https://doi.org/10.1016/j.cej.2017.09.163	journal	February 2018
Improved double-quantum NMR correlation spectroscopy of dipolar-coupled quadrupolar spins Edén, Mattias; Zhou, Dan; Yu, Jihong Chemical Physics Letters, Vol. 431, Issue 4-6 https://doi.org/10.1016/j.cplett.2006.09.081	journal	November 2006
Proton-detected 14N MAS NMR using homonuclear decoupled rotary resonance Gan, Zhehong; Amoureux, Jean Paul; Trébosc, Julien Chemical Physics Letters, Vol. 435, Issue 1-3 https://doi.org/10.1016/j.cplett.2006.12.066	journal	February 2007
Removal of heavy metal ions from wastewaters: A review Fu, Fenglian; Wang, Qi Journal of Environmental Management, Vol. 92, Issue 3 https://doi.org/10.1016/j.jenvman.2010.11.011	journal	March 2011
Low cost adsorbents for the removal of organic pollutants from wastewater Ali, Imran; Asim, Mohd.; Khan, Tabrez A. Journal of Environmental Management, Vol. 113 https://doi.org/10.1016/j.jenvman.2012.08.028	journal	December 2012
11B and 15N solid state NMR investigation of a boron nitride preceramic polymer prepared by ammonolysis of borazine Gervais, Christel; Framery, Eric; Duriez, Christophe Journal of the European Ceramic Society, Vol. 25, Issue 2-3 https://doi.org/10.1016/j.jeurceramsoc.2004.07.010	journal	January 2005
Luffa sponge-derived hierarchical meso/macroporous boron nitride fibers as superior sorbents for heavy metal sequestration Li, Shun; Liu, Fei; Su, Yiping Journal of Hazardous Materials, Vol. 378 https://doi.org/10.1016/j.jhazmat.2019.05.062	journal	October 2019
Indirect detection of nitrogen-14 in solids via protons by nuclear magnetic resonance spectroscopy Cavadini, Simone; Antonijevic, Sasa; Lupulescu, Adonis Journal of Magnetic Resonance, Vol. 182, Issue 1 https://doi.org/10.1016/j.jmr.2006.06.003	journal	September 2006
Optimal control in NMR spectroscopy: Numerical implementation in SIMPSON Tošner, Zdeněk; Vosegaard, Thomas; Kehlet, Cindie Journal of Magnetic Resonance, Vol. 197, Issue 2 https://doi.org/10.1016/j.jmr.2008.11.020	journal	April 2009
Double-quantum homonuclear NMR correlation spectroscopy of quadrupolar nuclei subjected to magic-angle spinning and high magnetic field Wang, Q.; Hu, B.; Lafon, O. Journal of Magnetic Resonance, Vol. 200, Issue 2 https://doi.org/10.1016/j.jmr.2009.07.009	journal	October 2009
Very fast magic angle spinning 1H-14N 2D solid-state NMR: Sub-micro-liter sample data collection in a few minutes Nishiyama, Yusuke; Endo, Yuki; Nemoto, Takahiro Journal of Magnetic Resonance, Vol. 208, Issue 1 https://doi.org/10.1016/j.jmr.2010.10.001	journal	January 2011
Computer-intensive simulation of solid-state NMR experiments using SIMPSON Tošner, Zdeněk; Andersen, Rasmus; Stevensson, Baltzar Journal of Magnetic Resonance, Vol. 246 https://doi.org/10.1016/j.jmr.2014.07.002	journal	September 2014
NMR spectroscopy up to 35.2 T using a series-connected hybrid magnet Gan, Zhehong; Hung, Ivan; Wang, Xiaoling Journal of Magnetic Resonance, Vol. 284 https://doi.org/10.1016/j.jmr.2017.08.007	journal	November 2017
ssNake: A cross-platform open-source NMR data processing and fitting application van Meerten, S. G. J.; Franssen, W. M. J.; Kentgens, A. P. M. Journal of Magnetic Resonance, Vol. 301 https://doi.org/10.1016/j.jmr.2019.02.006	journal	April 2019
Accurate 1H-14N distance measurements by phase-modulated RESPDOR at ultra-fast MAS Duong, Nghia Tuan; Rossi, Federica; Makrinich, Maria Journal of Magnetic Resonance, Vol. 308 https://doi.org/10.1016/j.jmr.2019.07.046	journal	November 2019
Excellent performance for water purification achieved by activated porous boron nitride nanosheets Li, Jie; Jin, Peng; Dai, Wei Materials Chemistry and Physics, Vol. 196 https://doi.org/10.1016/j.matchemphys.2017.02.049	journal	August 2017
Tunable porous boron nitride: Investigating its formation and its application for gas adsorption Marchesini, Sofia; Regoutz, Anna; Payne, David Microporous and Mesoporous Materials, Vol. 243 https://doi.org/10.1016/j.micromeso.2017.02.010	journal	May 2017
Indirect detection of nitrogen-14 in solid-state NMR spectroscopy Cavadini, Simone Progress in Nuclear Magnetic Resonance Spectroscopy, Vol. 56, Issue 1 https://doi.org/10.1016/j.pnmrs.2009.08.001	journal	January 2010
Heteronuclear polarization transfer by symmetry-based recoupling sequences in solid-state NMR Zhao, Xin; Hoffbauer, Wilfried; Schmedt auf der Günne, Jörn Solid State Nuclear Magnetic Resonance, Vol. 26, Issue 2 https://doi.org/10.1016/j.ssnmr.2003.11.001	journal	September 2004
Two-dimensional 11B–11B exchange NMR study in mesoporous boron carbon nitride at 21.8T Murakami, Miwa; Shimizu, Tadashi; Tansho, Masataka Solid State Nuclear Magnetic Resonance, Vol. 31, Issue 4 https://doi.org/10.1016/j.ssnmr.2007.04.003	journal	July 2007
The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids Charpentier, Thibault Solid State Nuclear Magnetic Resonance, Vol. 40, Issue 1 https://doi.org/10.1016/j.ssnmr.2011.04.006	journal	July 2011
125Te NMR chemical-shift trends in PbTe–GeTe and PbTe–SnTe alloys Njegic, B.; Levin, E. M.; Schmidt-Rohr, K. Solid State Nuclear Magnetic Resonance, Vol. 55-56 https://doi.org/10.1016/j.ssnmr.2013.09.003	journal	October 2013
Carbon materials for the electrochemical storage of energy in capacitors Frackowiak, Elzbieta; Béguin, François Carbon, Vol. 39, Issue 6, p. 937-950 https://doi.org/10.1016/s0008-6223(00)00183-4	journal	May 2001
Homonuclear dipolar decoupling in solid-state NMR using continuous phase modulation Sakellariou, Dimitris; Lesage, Anne; Hodgkinson, Paul Chemical Physics Letters, Vol. 319, Issue 3-4 https://doi.org/10.1016/s0009-2614(00)00127-5	journal	March 2000
Sensitivity enhancement of the central transition NMR signal of quadrupolar nuclei under magic-angle spinning Yao, Zhi; Kwak, Hyung-Tae; Sakellariou, Dimitris Chemical Physics Letters, Vol. 327, Issue 1-2 https://doi.org/10.1016/s0009-2614(00)00805-8	journal	September 2000
A practical guide to solid-state NMR of half-integer quadrupolar nuclei with some applications to disordered systems Kentgens, A. P. M. Geoderma, Vol. 80, Issue 3-4 https://doi.org/10.1016/s0016-7061(97)00056-6	journal	November 1997
High resolution solid state NMR investigation of various boron nitride preceramic polymers Gervais, Christel; Babonneau, Florence Journal of Organometallic Chemistry, Vol. 657, Issue 1-2 https://doi.org/10.1016/s0022-328x(02)01586-3	journal	September 2002
Quantitative study of the short range order in B2O3 and B2S3 by MAS and two-dimensional triple-quantum MAS 11B NMR Hwang, S. -J.; Fernandez, C.; Amoureux, J. P. Solid State Nuclear Magnetic Resonance, Vol. 8, Issue 2 https://doi.org/10.1016/s0926-2040(96)01280-5	journal	April 1997
A comprehensive NMR study of cubic and hexagonal boron nitride Jeschke, G.; Hoffbauer, W.; Jansen, M. Solid State Nuclear Magnetic Resonance, Vol. 12, Issue 1 https://doi.org/10.1016/s0926-2040(98)00045-9	journal	August 1998
Synthesis and characterization of ropes made of BN multiwalled nanotubes Golberg, D.; Bando, Y.; Kurashima, K. Scripta Materialia, Vol. 44, Issue 8-9 https://doi.org/10.1016/s1359-6462(01)00724-2	journal	May 2001
Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations Dorn, Rick W.; Ryan, Matthew J.; Kim, Tae-Hoon Chemistry of Materials, Vol. 32, Issue 7 https://doi.org/10.1021/acs.chemmater.0c00104	journal	February 2020
Synthesis of ¹³ C-, ¹⁵ N-Labeled Graphitic Carbon Nitrides and NMR-Based Evidence of Hydrogen-Bonding Assisted Two-Dimensional Assembly Hu, Yichen; Shim, Yeonjun; Oh, Junghoon Chemistry of Materials, Vol. 29, Issue 12 https://doi.org/10.1021/acs.chemmater.7b00069	journal	June 2017
Silicene, Siloxene, or Silicane? Revealing the Structure and Optical Properties of Silicon Nanosheets Derived from Calcium Disilicide Ryan, Bradley J.; Hanrahan, Michael P.; Wang, Yujie Chemistry of Materials, Vol. 32, Issue 2 https://doi.org/10.1021/acs.chemmater.9b04180	journal	November 2019
Medium-Range Structural Organization of Phosphorus-Bearing Borosilicate Glasses Revealed by Advanced Solid-State NMR Experiments and MD Simulations: Consequences of B/Si Substitutions Yu, Yang; Stevensson, Baltzar; Edén, Mattias The Journal of Physical Chemistry B, Vol. 121, Issue 41 https://doi.org/10.1021/acs.jpcb.7b06654	journal	October 2017
A Quadrupole-Central-Transition ¹⁷ O NMR Study of Nicotinamide: Experimental Evidence of Cross-Correlation between Second-Order Quadrupolar Interaction and Magnetic Shielding Anisotropy Shen, Jiahui; Terskikh, Victor; Wang, Xiaoling The Journal of Physical Chemistry B, Vol. 122, Issue 18 https://doi.org/10.1021/acs.jpcb.8b02417	journal	April 2018
High-Resolution ¹⁷ O NMR Spectroscopy of Structural Water Keeler, Eric G.; Michaelis, Vladimir K.; Wilson, Christopher B. The Journal of Physical Chemistry B, Vol. 123, Issue 14 https://doi.org/10.1021/acs.jpcb.9b02277	journal	March 2019
NMR Spectral Parameters in Graphene, Graphite, and Related Materials: Ab Initio Calculations and Experimental Results de Souza, Fábio A. L.; Ambrozio, Alan R.; Souza, Everson S. The Journal of Physical Chemistry C, Vol. 120, Issue 48 https://doi.org/10.1021/acs.jpcc.6b10042	journal	November 2016
Enhanced Hydrolytic Stability of Porous Boron Nitride via the Control of Crystallinity, Porosity, and Chemical Composition Shankar, Ravi; Marchesini, Sofia; Petit, Camille The Journal of Physical Chemistry C, Vol. 123, Issue 7 https://doi.org/10.1021/acs.jpcc.8b11731	journal	January 2019
Direct Experimental Evidence for Abundant BO ₄ –BO ₄ Motifs in Borosilicate Glasses From Double-Quantum ¹¹ B NMR Spectroscopy Yu, Yang; Stevensson, Baltzar; Edén, Mattias The Journal of Physical Chemistry Letters, Vol. 9, Issue 21 https://doi.org/10.1021/acs.jpclett.8b02907	journal	October 2018
Bright UV Single Photon Emission at Point Defects in h -BN Bourrellier, Romain; Meuret, Sophie; Tararan, Anna Nano Letters, Vol. 16, Issue 7 https://doi.org/10.1021/acs.nanolett.6b01368	journal	June 2016
Structure Determination of Boron-Based Oxidative Dehydrogenation Heterogeneous Catalysts With Ultrahigh Field 35.2 T ¹¹ B Solid-State NMR Spectroscopy Dorn, Rick W.; Cendejas, Melissa C.; Chen, Kuizhi ACS Catalysis, Vol. 10, Issue 23 https://doi.org/10.1021/acscatal.0c03762	journal	November 2020
Catalytically Active Boron Nitride in Acetylene Hydrochlorination Li, Pan; Li, Haobo; Pan, Xiulian ACS Catalysis, Vol. 7, Issue 12 https://doi.org/10.1021/acscatal.7b01877	journal	November 2017
Robust Multicolor Single Photon Emission from Point Defects in Hexagonal Boron Nitride Tran, Toan Trong; Elbadawi, Christopher; Totonjian, Daniel ACS Nano, Vol. 10, Issue 8 https://doi.org/10.1021/acsnano.6b03602	journal	July 2016
Template-Free Synthesis of Highly Porous Boron Nitride: Insights into Pore Network Design and Impact on Gas Sorption Marchesini, Sofia; McGilvery, Catriona M.; Bailey, Josh ACS Nano, Vol. 11, Issue 10 https://doi.org/10.1021/acsnano.7b04219	journal	September 2017
Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy Rossini, Aaron J.; Zagdoun, Alexandre; Lelli, Moreno Accounts of Chemical Research, Vol. 46, Issue 9 https://doi.org/10.1021/ar300322x	journal	March 2013
Synthesis of Mesoporous BN and BCN Exhibiting Large Surface Areas via Templating Methods Vinu, Ajayan; Terrones, Mauricio; Golberg, Dmitri Chemistry of Materials, Vol. 17, Issue 24 https://doi.org/10.1021/cm051780j	journal	November 2005
Micro-, Mesoporous Boron Nitride-Based Materials Templated from Zeolites Schlienger, S.; Alauzun, J.; Michaux, F. Chemistry of Materials, Vol. 24, Issue 1, p. 88-96 https://doi.org/10.1021/cm201938h	journal	December 2011
First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View Bonhomme, Christian; Gervais, Christel; Babonneau, Florence Chemical Reviews, Vol. 112, Issue 11 https://doi.org/10.1021/cr300108a	journal	September 2012
From Microporous to Mesoporous Molecular Sieve Materials and Their Use in Catalysis Corma, Avelino Chemical Reviews, Vol. 97, Issue 6, p. 2373-2420 https://doi.org/10.1021/cr960406n	journal	October 1997
Three-Coordinated Boron-11 Chemical Shifts in Borates Kroeker, Scott; Stebbins, Jonathan F. Inorganic Chemistry, Vol. 40, Issue 24 https://doi.org/10.1021/ic010305u	journal	November 2001
Multiple-Quantum Magic-Angle Spinning NMR: A New Method for the Study of Quadrupolar Nuclei in Solids Medek, Ales; Harwood, John S.; Frydman, Lucio Journal of the American Chemical Society, Vol. 117, Issue 51 https://doi.org/10.1021/ja00156a015	journal	December 1995
Aluminum-27 cross polarization of aluminas. The NMR spectroscopy of surface aluminum atoms Morris, H. Douglas; Ellis, Paul D. Journal of the American Chemical Society, Vol. 111, Issue 16 https://doi.org/10.1021/ja00198a012	journal	August 1989
Silicon-29 NMR study of dehydrated/rehydrated silica gel using cross polarization and magic-angle spinning Sindorf, Dean W.; Maciel, Gary E. Journal of the American Chemical Society, Vol. 105, Issue 6 https://doi.org/10.1021/ja00344a012	journal	March 1983
Silicon-29 NMR study of the surface of silica gel by cross polarization and magic-angle spinning Maciel, Gary E.; Sindorf, Dean W. Journal of the American Chemical Society, Vol. 102, Issue 25 https://doi.org/10.1021/ja00545a056	journal	December 1980
Measurement of NH Bond Lengths by Fast Magic-Angle Spinning Solid-State NMR Spectroscopy: A New Method for the Quantification of Hydrogen Bonds Zhao, Xin; Sudmeier, James L.; Bachovchin, William W. Journal of the American Chemical Society, Vol. 123, Issue 44 https://doi.org/10.1021/ja016328p	journal	November 2001
Measuring Amide Nitrogen Quadrupolar Coupling by High-Resolution ¹⁴ N/ ¹³ C NMR Correlation under Magic-Angle Spinning Gan, Zhehong Journal of the American Chemical Society, Vol. 128, Issue 18 https://doi.org/10.1021/ja0578597	journal	May 2006
Proton-Selective ¹⁷ O− ¹ H Distance Measurements in Fast Magic-Angle-Spinning Solid-State NMR Spectroscopy for the Determination of Hydrogen Bond Lengths Brinkmann, Andreas; Kentgens, Arno P. M. Journal of the American Chemical Society, Vol. 128, Issue 46 https://doi.org/10.1021/ja065415k	journal	November 2006
Surface Enhanced NMR Spectroscopy by Dynamic Nuclear Polarization Lesage, Anne; Lelli, Moreno; Gajan, David Journal of the American Chemical Society, Vol. 132, Issue 44 https://doi.org/10.1021/ja104771z	journal	November 2010
Fast Characterization of Functionalized Silica Materials by Silicon-29 Surface-Enhanced NMR Spectroscopy Using Dynamic Nuclear Polarization Lelli, Moreno; Gajan, David; Lesage, Anne Journal of the American Chemical Society, Vol. 133, Issue 7 https://doi.org/10.1021/ja110791d	journal	February 2011
Understanding the High Photocatalytic Activity of (B, Ag)-Codoped TiO ₂ under Solar-Light Irradiation with XPS, Solid-State NMR, and DFT Calculations Feng, Ningdong; Wang, Qiang; Zheng, Anmin Journal of the American Chemical Society, Vol. 135, Issue 4 https://doi.org/10.1021/ja312205c	journal	January 2013
Structure and Catalytic Characterization of a Second Framework Al(IV) Site in Zeolite Catalysts Revealed by NMR at 35.2 T Chen, Kuizhi; Horstmeier, Sarah; Nguyen, Vy. T. Journal of the American Chemical Society, Vol. 142, Issue 16 https://doi.org/10.1021/jacs.0c00590	journal	April 2020
Higher Magnetic Fields, Finer MOF Structural Information: ¹⁷ O Solid-State NMR at 35.2 T Martins, Vinicius; Xu, Jun; Wang, Xiaoling Journal of the American Chemical Society, Vol. 142, Issue 35 https://doi.org/10.1021/jacs.0c02810	journal	July 2020
¹⁷ O MAS NMR Correlation Spectroscopy at High Magnetic Fields Keeler, Eric G.; Michaelis, Vladimir K.; Colvin, Michael T. Journal of the American Chemical Society, Vol. 139, Issue 49 https://doi.org/10.1021/jacs.7b08989	journal	November 2017
Probing the Transformation of Boron Nitride Catalysts under Oxidative Dehydrogenation Conditions Love, Alyssa M.; Thomas, Brijith; Specht, Sarah E. Journal of the American Chemical Society, Vol. 141, Issue 1 https://doi.org/10.1021/jacs.8b08165	journal	November 2018
Probing O–H Bonding through Proton Detected ¹ H– ¹⁷ O Double Resonance Solid-State NMR Spectroscopy Carnahan, Scott L.; Lampkin, Bryan J.; Naik, Pranjali Journal of the American Chemical Society, Vol. 141, Issue 1 https://doi.org/10.1021/jacs.8b10878	journal	November 2018
Local versus Average Structure in LaSrAl ₃ O ₇ : A NMR and DFT Investigation Ferrara, Chiara; Tealdi, Cristina; Pedone, Alfonso The Journal of Physical Chemistry C, Vol. 117, Issue 45 https://doi.org/10.1021/jp403022j	journal	October 2013
Probing Hydrogen Bonding in Cocrystals and Amorphous Dispersions Using ¹⁴ N– ¹ H HMQC Solid-State NMR Tatton, Andrew S.; Pham, Tran N.; Vogt, Frederick G. Molecular Pharmaceutics, Vol. 10, Issue 3 https://doi.org/10.1021/mp300423r	journal	February 2013
Activated Boron Nitride Derived from Activated Carbon Han, Wei-Qiang; Brutchey, R.; Tilley, T. D. Nano Letters, Vol. 4, Issue 1, p. 173-176 https://doi.org/10.1021/nl034843a	journal	January 2004
Large Scale Growth and Characterization of Atomic Hexagonal Boron Nitride Layers Song, Li; Ci, Lijie; Lu, Hao Nano Letters, Vol. 10, Issue 8, p. 3209-3215 https://doi.org/10.1021/nl1022139	journal	August 2010
Boron Nitride Nanotubes and Nanosheets Golberg, Dmitri; Bando, Yoshio; Huang, Yang ACS Nano, Vol. 4, Issue 6 https://doi.org/10.1021/nn1006495	journal	May 2010
Boron Nitride Porous Microbelts for Hydrogen Storage Weng, Qunhong; Wang, Xuebin; Zhi, Chunyi ACS Nano, Vol. 7, Issue 2, p. 1558-1565 https://doi.org/10.1021/nn305320v	journal	January 2013
Strong Oxidation Resistance of Atomically Thin Boron Nitride Nanosheets Li, Lu Hua; Cervenka, Jiri; Watanabe, Kenji ACS Nano, Vol. 8, Issue 2 https://doi.org/10.1021/nn500059s	journal	January 2014
Crystal Structure of Boron Nitride Pease, R. S. Nature, Vol. 165, Issue 4201 https://doi.org/10.1038/165722b0	journal	May 1950
A homochiral metal–organic porous material for enantioselective separation and catalysis Seo, Jung Soo; Whang, Dongmok; Lee, Hyoyoung Nature, Vol. 404, Issue 6781, p. 982-986 https://doi.org/10.1038/35010088	journal	April 2000
Porous boron nitride nanosheets for effective water cleaning Lei, Weiwei; Portehault, David; Liu, Dan Nature Communications, Vol. 4, Article No. 1777 https://doi.org/10.1038/ncomms2818	journal	April 2013
Ultrathin high-temperature oxidation-resistant coatings of hexagonal boron nitride Liu, Zheng; Gong, Yongji; Zhou, Wu Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3541	journal	October 2013
Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal Watanabe, Kenji; Taniguchi, Takashi; Kanda, Hisao Nature Materials, Vol. 3, Issue 6 https://doi.org/10.1038/nmat1134	journal	May 2004
Quantum emission from hexagonal boron nitride monolayers Tran, Toan Trong; Bray, Kerem; Ford, Michael J. Nature Nanotechnology, Vol. 11, Issue 1 https://doi.org/10.1038/nnano.2015.242	journal	October 2015
Mapping the oxygen structure of γ-Al2O3 by high-field solid-state NMR spectroscopy Wang, Qiang; Li, Wenzheng; Hung, Ivan Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-17470-4	journal	July 2020
Ultralow-dielectric-constant amorphous boron nitride Hong, Seokmo; Lee, Chang-Seok; Lee, Min-Hyun Nature, Vol. 582, Issue 7813 https://doi.org/10.1038/s41586-020-2375-9	journal	June 2020
Desulfurization of Model Oil by Selective Adsorption over Porous Boron Nitride Fibers with Tailored Microstructures Yan, Zhiyi; Lin, Jing; Yuan, Xiaohai Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-03600-4	journal	June 2017
Activated boron nitride as an effective adsorbent for metal ions and organic pollutants Li, Jie; Xiao, Xing; Xu, Xuewen Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep03208	journal	November 2013
Template-Free Synthesis of Functional 3D BN architecture for removal of dyes from water Liu, Dan; Lei, Weiwei; Qin, Si Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04453	journal	March 2014
Comparison between SBA-15 silica and CMK-3 carbon nanocasting for mesoporous boron nitride synthesis Dibandjo, P.; Chassagneux, F.; Bois, L. Journal of Materials Chemistry, Vol. 15, Issue 19 https://doi.org/10.1039/b417891b	journal	January 2005
Measuring multiple carbon–nitrogen distances in natural abundant solids using R-RESPDOR NMR Gan, Zhehong Chem. Commun., Issue 45 https://doi.org/10.1039/b611447d	journal	January 2006
Mesoporous boron nitride and boron-nitride-carbon materials from mesoporous silica templates Rushton, Ben; Mokaya, Robert J. Mater. Chem., Vol. 18, Issue 2 https://doi.org/10.1039/b713740k	journal	January 2008
Selective gas adsorption and separation in metal–organic frameworks Li, Jian-Rong; Kuppler, Ryan J.; Zhou, Hong-Cai Chemical Society Reviews, Vol. 38, Issue 5, p. 1477-1504 https://doi.org/10.1039/b802426j	journal	January 2009
Metal–organic framework materials as catalysts Lee, JeongYong; Farha, Omar K.; Roberts, John Chemical Society Reviews, Vol. 38, Issue 5, p. 1450-1459 https://doi.org/10.1039/b807080f	journal	January 2009
Carbon-based materials as supercapacitor electrodes Zhang, Li Li; Zhao, X. S. Chemical Society Reviews, Vol. 38, Issue 9 https://doi.org/10.1039/b813846j	journal	January 2009
Novel monolith-type boron nitride hierarchical foams obtained through integrative chemistry Alauzun, Johan G.; Ungureanu, Simona; Brun, Nicolas Journal of Materials Chemistry, Vol. 21, Issue 36 https://doi.org/10.1039/c1jm12751a	journal	January 2011
Controlled fabrication of ultrathin-shell BN hollow spheres with excellent performance in hydrogen storage and wastewater treatment Lian, Gang; Zhang, Xiao; Zhang, Shunjie Energy & Environmental Science, Vol. 5, Issue 5 https://doi.org/10.1039/c2ee03240f	journal	January 2012
High-surface area ceramic-derived boron-nitride and its hydrogen uptake properties Kim, Jinhong; Han, Jisun; Seo, Moonsu Journal of Materials Chemistry A, Vol. 1, Issue 4, p. 1014-1017 https://doi.org/10.1039/c2ta00904h	journal	January 2013
Energy storage applications of activated carbons: supercapacitors and hydrogen storage Sevilla, Marta; Mokaya, Robert Energy Environ. Sci., Vol. 7, Issue 4 https://doi.org/10.1039/c3ee43525c	journal	January 2014
Novel BN porous-hollow nanorods: synthesis, tunable dimensions, property and formation mechanism Zhang, Xiao; Lian, Gang; Si, Haibin Journal of Materials Chemistry A, Vol. 1, Issue 38 https://doi.org/10.1039/c3ta12447a	journal	January 2013
Applications of metal–organic frameworks in heterogeneous supramolecular catalysis Liu, Jiewei; Chen, Lianfen; Cui, Hao Chemical Society Reviews, Vol. 43, Issue 16, p. 6011-6061 https://doi.org/10.1039/c4cs00094c	journal	January 2014
Superior adsorption of pharmaceutical molecules by highly porous BN nanosheets Liu, Dan; Lei, Weiwei; Qin, Si Physical Chemistry Chemical Physics, Vol. 18, Issue 1 https://doi.org/10.1039/c5cp06399j	journal	January 2016
Ultrafine porous boron nitride nanofibers synthesized via a freeze-drying and pyrolysis process and their adsorption properties Lin, Jing; Xu, Lulu; Huang, Yang RSC Advances, Vol. 6, Issue 2 https://doi.org/10.1039/c5ra23426c	journal	January 2016
Chemical activation of boron nitride fibers for improved cationic dye removal performance Li, Jie; Huang, Yang; Liu, Zhenya Journal of Materials Chemistry A, Vol. 3, Issue 15 https://doi.org/10.1039/c5ta00601e	journal	January 2015
Template-free synthesis of boron nitride foam-like porous monoliths and their high-end applications in water purification Xue, Yanming; Dai, Pengcheng; Jiang, Xiangfen Journal of Materials Chemistry A, Vol. 4, Issue 4 https://doi.org/10.1039/c5ta08134c	journal	January 2016
Carbon materials as oil sorbents: a review on the synthesis and performance Gupta, Shivam; Tai, Nyan-Hwa Journal of Materials Chemistry A, Vol. 4, Issue 5 https://doi.org/10.1039/c5ta08321d	journal	January 2016
An efficient 2D ¹¹ B– ¹¹ B solid-state NMR spectroscopy strategy for monitoring covalent self-assembly of boronic acid-derived compounds: the transformation and unique architecture of bortezomib molecules in the solid state Brus, J.; Czernek, J.; Urbanova, M. Physical Chemistry Chemical Physics, Vol. 19, Issue 1 https://doi.org/10.1039/c6cp06555d	journal	January 2017
Efficient 2D double-quantum solid-state NMR spectroscopy with large spectral widths Märker, Katharina; Hediger, Sabine; De Paëpe, Gaël Chemical Communications, Vol. 53, Issue 65 https://doi.org/10.1039/c7cc04890d	journal	January 2017
Gas/vapour separation using ultra-microporous metal–organic frameworks: insights into the structure/separation relationship Adil, Karim; Belmabkhout, Youssef; Pillai, Renjith S. Chemical Society Reviews, Vol. 46, Issue 11 https://doi.org/10.1039/c7cs00153c	journal	January 2017
Single photon emission from plasma treated 2D hexagonal boron nitride Xu, Zai-Quan; Elbadawi, Christopher; Tran, Toan Trong Nanoscale, Vol. 10, Issue 17 https://doi.org/10.1039/c7nr08222c	journal	January 2018
Pushing the limits of sensitivity and resolution for natural abundance ⁴³ Ca NMR using ultra-high magnetic field (35.2 T) Bonhomme, Christian; Wang, Xiaoling; Hung, Ivan Chemical Communications, Vol. 54, Issue 69 https://doi.org/10.1039/c8cc05193c	journal	January 2018
One-step template-free synthesis of 3D functionalized flower-like boron nitride nanosheets for NH ₃ and CO ₂ adsorption Yang, Chen; Wang, Jinfeng; Chen, Ying Nanoscale, Vol. 10, Issue 23 https://doi.org/10.1039/c8nr02074d	journal	January 2018
Flame-retardant porous hexagonal boron nitride for safe and effective radioactive iodine capture Wang, Juan; Ai, Kelong; Lu, Lehui Journal of Materials Chemistry A, Vol. 7, Issue 28 https://doi.org/10.1039/c9ta04489b	journal	January 2019
Double-quantum homonuclear correlation magic angle sample spinning nuclear magnetic resonance spectroscopy of dipolar-coupled quadrupolar nuclei Mali, Gregor; Fink, Gerhard; Taulelle, Francis The Journal of Chemical Physics, Vol. 120, Issue 6 https://doi.org/10.1063/1.1638741	journal	February 2004
Boron nitride nanotubes: Pronounced resistance to oxidation Chen, Ying; Zou, Jin; Campbell, Stewart J. Applied Physics Letters, Vol. 84, Issue 13, p. 2430-2432 https://doi.org/10.1063/1.1667278	journal	March 2004
Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation Green, Timothy F. G.; Yates, Jonathan R. The Journal of Chemical Physics, Vol. 140, Issue 23 https://doi.org/10.1063/1.4882678	journal	June 2014
Porous boron nitride with a high surface area: hydrogen storage and water treatment Li, Jie; Lin, Jing; Xu, Xuewen Nanotechnology, Vol. 24, Issue 15, Article No. 155603 https://doi.org/10.1088/0957-4484/24/15/155603	journal	March 2013
Nuclear-Magnetic-Resonance Line Narrowing by a Rotating rf Field Lee, Moses; Goldburg, Walter I. Physical Review, Vol. 140, Issue 4A https://doi.org/10.1103/physrev.140.a1261	journal	November 1965
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/physrevb.41.7892	journal	April 1990
Quasiparticle band structure of bulk hexagonal boron nitride and related systems Blase, X.; Rubio, Angel; Louie, Steven G. Physical Review B, Vol. 51, Issue 11 https://doi.org/10.1103/physrevb.51.6868	journal	March 1995
All-electron magnetic response with pseudopotentials: NMR chemical shifts Pickard, Chris J.; Mauri, Francesco Physical Review B, Vol. 63, Issue 24 https://doi.org/10.1103/physrevb.63.245101	journal	May 2001
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials Yates, Jonathan R.; Pickard, Chris J.; Mauri, Francesco Physical Review B, Vol. 76, Issue 2 https://doi.org/10.1103/physrevb.76.024401	journal	July 2007
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Tkatchenko, Alexandre; Scheffler, Matthias Physical Review Letters, Vol. 102, Issue 7 https://doi.org/10.1103/physrevlett.102.073005	journal	February 2009
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Carbon-Based Supercapacitors Produced by Activation of Graphene Zhu, Y.; Murali, S.; Stoller, M. D. Science, Vol. 332, Issue 6037, p. 1537-1541 https://doi.org/10.1126/science.1200770	journal	May 2011
The Chemistry and Applications of Metal-Organic Frameworks Furukawa, H.; Cordova, K. E.; O'Keeffe, M. Science, Vol. 341, Issue 6149, p. 1230444-1230444 https://doi.org/10.1126/science.1230444	journal	August 2013
Selective oxidative dehydrogenation of propane to propene using boron nitride catalysts Grant, J. T.; Carrero, C. A.; Goeltl, F. Science, Vol. 354, Issue 6319 https://doi.org/10.1126/science.aaf7885	journal	December 2016
Ultrahigh-field ⁶⁷ Zn NMR reveals short-range disorder in zeolitic imidazolate framework glasses Madsen, Rasmus S. K.; Qiao, Ang; Sen, Jishnu Science, Vol. 367, Issue 6485 https://doi.org/10.1126/science.aaz0251	journal	March 2020
Chemically Nonequivalent Sites in Mesoporous BCN Revealed by Solid-state NMR at 21.8 T Murakami, Miwa; Shimizu, Tadashi; Tansho, Masataka Chemistry Letters, Vol. 35, Issue 9 https://doi.org/10.1246/cl.2006.986	journal	September 2006
First principles methods using CASTEP Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6 https://doi.org/10.1524/zkri.220.5.567.65075	journal	January 2005
¹⁴ N– ¹ H Heteronuclear Multiple-Quantum Correlation Magic-Angle Spinning NMR Spectroscopy of Organic Solids Tatton, Andrew S.; Bradley, Jonathan P.; Iuga, Dinu Zeitschrift für Physikalische Chemie, Vol. 226, Issue 11-12 https://doi.org/10.1524/zpch.2012.0308	journal	December 2012

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Title: Atomic-Level Structure of Mesoporous Hexagonal Boron Nitride Determined by High-Resolution Solid-State Multinuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations

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