Efficient Synthesis of Ethanol from CH(4) and Syngas on a Cu-Co/TiO(2) Catalyst Using a Stepwise Reactor

Ethanol synthesis from CH(4) and syngas on a Cu-Co/TiO(2) catalyst is studied using experiments, density functional theory (DFT) and microkinetic modelling. The experimental results indicate that the active sites of ethanol synthesis from CH(4) and syngas are Cu and CoO, over which the ethanol selectivity is approximately 98.30% in a continuous stepwise reactor. DFT and microkinetic modelling results show that *CH(3) is the most abundant species and can be formed from *CH(4) dehydrogenation or through the process of *CO hydrogenation. Next, the insertion of *CO into *CH(3) forms *CH(3)CO. Finally, ethanol is formed through *CH(3)CO and *CH(3)COH hydrogenation. According to our results, small particles of metallic Cu and CoO as well as a strongly synergistic effect between metallic Cu and CoO are beneficial for ethanol synthesis from CH(4) and syngas on a Cu-Co/TiO(2) catalyst.