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Breaking the Myth of the Recalcitrant Chemisorbed Hydrogens on Boron Nitride Nanotubes: A Theoretical Perspective
Author(s) -
Roy Lisa,
Mittal Samyak,
Paul Ankan
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201107962
Subject(s) - dehydrogenation , boron nitride , hydrogen , zigzag , hydride , materials science , boron , hydrogen storage , nanotube , computational chemistry , chemistry , nanotechnology , catalysis , organic chemistry , carbon nanotube , geometry , mathematics
Chemical hydrogen storage : Theoretical investigations showed that the dehydrogenation of chemisorbed hydrogen atoms on boron nitride nanotubes (BNNT) could be triggered by appropriate reagents through simultaneous proton and hydride transfer (see picture). The computed free‐energy of the activation barrier for the reduction of formaldehyde to methanol by chemisorbed hydrogen atoms on a zigzag BNNT was predicted to be 12.7 kcal mol −1 in THF.