A DFT study on ZrO2 surface in the process of ethanol to 1,3-butadiene: A comprehensive mechanism elucidation
Sign Up to like & getrecommendations! Published in 2018 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2018.07.115
Abstract: Abstract In this work, we performed periodic Density Functional Theory calculations to explore reaction pathways of ethanol to 1,3-butadiene on ZrO2 surface. The overall energy barrier and reaction energy were explored for aldol condensation mechanism… read more here.
Keywords: mechanism; zro2 surface; surface; process ... See more keywords
Multi-scale simulation of reaction, transport and deactivation in a SBA-16 supported catalyst for the conversion of ethanol to butadiene
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DOI: 10.1016/j.cattod.2019.05.042
Abstract: Abstract Effective design of heterogeneous catalytic systems requires careful coordination of physiochemical phenomena that span orders or magnitude in length and time scales. Multiscale modelling and simulation tools can provide useful insight for understanding and… read more here.
Keywords: conversion ethanol; transport; supported catalyst; catalyst ... See more keywords
Microkinetic analysis of ethanol to 1,3-butadiene reactions over MgO-SiO2 catalysts based on characterization of experimental fluctuations
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Engineering Journal"
DOI: 10.1016/j.cej.2016.09.135
Abstract: Abstract Microkinetic analysis of ethanol to 1,3-butadiene reactions over MgO-SiO 2 catalysts was performed based on the detailed characterization of experimental fluctuations, taking into account the influence of the reaction temperature and catalyst properties on… read more here.
Keywords: reactions mgo; experimental fluctuations; butadiene reactions; microkinetic analysis ... See more keywords