Published in
Royal Society of Chemistry, Catalysis Science & Technology, 20(11), p. 6682-6694, 2021
DOI: 10.1039/d1cy00419k
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First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO
Journal article published in 2021 by
Astrid Boje 
,
William E. Taifan,
Henrik Ström ,
Tomáš Bučko ,
Jonas Baltrusaitis ,
Anders Hellman
,
William E. Taifan,
Henrik Ström ,
Tomáš Bučko ,
Jonas Baltrusaitis ,
Anders Hellman
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Abstract
First-principles-informed models elucidate the impact of energetic and kinetic limitations on selectivity and activity of ethanol conversion to 1,3-butadiene.