Investigating the catalytic properties of Co-doped ZnO for Fischer-Tropsch synthesis

We employ density functional theory (DFT) to examine the efficacy of Co-doped ZnO (Co:ZnO) as a Fischer-Tropsch synthesis (FTS) catalyst. This is done by investigating several molecules' adsorption and bond-breaking behavior on the 101̅0 surface of the Co:ZnO. Using Car-Parrinello molecular dynamics (CPMD), we obtain visualization of these adsorption and bond-breaking processes in CO, H2, and H2O. We also calculate the thermodynamic properties and analyze the energetics of the processes. Finally, we perform electron localization function (ELF) analysis to determine the nature of the bonds formed by the various molecules on the Co:ZnO surface. Our computational results show that Co:ZnO is a promising catalyst for the FTS process.