Expérimental and theoretical analysis of dry methane reforming: in-silico formulation of active catalysts

Abstract

Carbon dioxide and methane are known as the two largest greenhouse gases(GHG)responsible for climate change and temperatures rise.Dry reforming of methane(DRM)is a chemical process that allows reducing CH4 and CO2 emissions into the atmosphere and converts them into a valuable syngas containing CO and H2. Recently,DFT calculations have been increasingly used to provide more insights into the DRM process to open new and better ways to control existing reactions, to obtain additional information on specific aspects of the catalytic process and to deliver practical strategies for rational in silico catalyst design.This thesis discusses the role of DFT in the DRM process and the recent research accomplished, including the reaction mechanism,coke formation,metal sintering and metal support interactions.Combining the experimental and DFT approach,we have found that adding a small amount of cobalt (1:10) to Ni/Al2O3 catalyst has a significant impact in improving the stability and catalyst performances by avoiding metal sintering and carbon deposition as well as enhance the H2 selectivity.