Submitted by job314 on Wed, 01/04/2017 - 13:40
This very important paper describes fundamental steps in ethanol transformation into 1,3-butadiene on MgO. William Taifan did an outstanding job in meticulously describing complete potential energy surface for the reaction elucidating rate limiting steps. Toussaint’s aldol condensation mechanism, Fripiat’s Prins mechanism and mechanism based on Ostromislensky’s hemiacetal rearrangement were investigated.This work is in collaboration with our great colleague Tomas Bucko from Comenius University in Bratislava and Slovak Academy of Sciences, Slovakia. Very good job, Will!