Computational design of novel sorbent materials for IGCC H2S removal and process intensification

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Conference Proceeding

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The high efficiency Integrated Gas Combined Cycle (IGCC) offers potential low-cost energy production via conversion of coal into syngas. Possible gasification byproducts contaminating the syngas can include species like H S, AsH , H Se, and HgCl. A low cost high uptake sorbent is needed to capture these species simultaneously. Zn TiO (henceforth 'ZTO') has been proposed as this sorbent. In the work presented we have used Density Functional Theory (DFT) calculations to examine the dissociative adsorption of H S on ZTO. We first calculated the low energy bulk and then low energy surface structures of ZTO. Comparison of quantitative data for atomic-scale structure of bulk ZTO between theory and experiment is shown to be good. We then probed adsorption sites of H, S, and H2S on the ZTO(010) surface. Finally, we have used the NEB method implemented in DFT calculations to probe the decomposition pathway of H S to 2H+S on the ZTO(010) surface. 2 3 2 2 4 2 2

Publication Source (Journal or Book title)

ACS National Meeting Book of Abstracts

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