Published in
Royal Society of Chemistry, Faraday Discussions, (229), p. 108-130, 2021
DOI: 10.1039/d0fd00005a
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A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol.
Journal article published in 2020 by
Mala A. Sainna 
,
Sachin Nanavati,
Constance Black,
Louise R. Smith ,
Karl Mugford,
Harry John Jenkins,
Mark Douthwaite ,
Nicholas F. Dummer ,
Richard Charles Arthur Catlow,
C. Richard A. Catlow,
Graham J. Hutchings ,
Stuart H. Taylor ,
Andrew J. Logsdail ,
David J. Willock
,
Sachin Nanavati,
Constance Black,
Louise R. Smith ,
Karl Mugford,
Harry John Jenkins,
Mark Douthwaite ,
Nicholas F. Dummer ,
Richard Charles Arthur Catlow,
C. Richard A. Catlow,
Graham J. Hutchings ,
Stuart H. Taylor ,
Andrew J. Logsdail ,
David J. Willock
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Abstract
Hydroxymethyl radicals deprotonate over MgO(100) and can disproportionate to methanol and formaldehyde; DFT calculated pathway matched to experimental product analysis.