Study the Mechanism and kinetics of Electrochemical Conversion of CO2 to Ethanol: A Molecular Modeling Approach

Closing the carbon cycle by utilizing CO2 as a feedstock for producing new fuels such as Methanol and Ethanol is an appropriate intermediate step towards a carbon-free future. Recently some researches on new nano-catalysts have increased the hope of bringing this technology to the market. While the reaction mechanisms are not elucidated, the present study will look at the kinetics, the structure, the energetics and dynamics involved in a model electron transfer reaction between water and carbon dioxide occurring on the catalyst. This work is thus an investigation using molecular dynamics computer simulations with results validated through experimental data. The developed methodology and the computer model can be used to define the technical specifications and to select the major components of the electrochemical reactor.

Faculty Supervisor:

Jean-Luc Meunier


Alireza Shams



Engineering - chemical / biological


Alternative energy




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