Integrated Gas Combined Cycle (IGCC) technology provides a method to produce electricity from coal in a clean, efficient way. One of the first steps in the IGCC process is the production of syngas from coal, which must be cleaned before being used in a gas turbine. Gas phase H₂S is one of the main contaminants in the syngas. A low cost high uptake sorbent is needed to capture this contaminant. Zn₂TiO₄ ('ZTO') has been proposed as this sorbent.

We have used first principles density functional theory (DFT) calculations to examine the dissociative adsorption of H₂S on ZTO. We first calculated the low energy bulk structure(s) of ZTO with DFT. Additionally, a Cluster Expansion analysis was performed in conjunction with MC simulations to obtain a profile of temperature dependence on theoretical bulk phase distribution. Analysis of surface formation energies for ZTO surfaces based on the low energy bulk ZTO was performed. We then probed adsorption sites of H, S, and H₂S on the ZTO(010) surface. Finally, we have used the nudged elastic band method implemented in DFT calculations to probe the decomposition pathway of H₂S to 2H+S on the ZTO(010) surface.