COLL 399 |
| David Sholl1, Preeti Kamakoti1, and Dominic Alfonso2. (1) Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, (2) National Energy Technology Laboratory, Pittsburgh, PA |
| Dense metal membranes based on Pd and its alloys are an important technology for hydrogen purification. Poisoning of membrane surfaces by sulfur and other species presents a significant hurdle to using metal membranes in many settings. We have used Density Functional Theory to assess the behavior of H on the surfaces and in the bulk of pure Pd and in several CuPd alloys. Our results allow us to predict the optimal alloy compositions for maximizing hydrogen flux through membranes made from these materials. In addition, we have used DFT to explore the poisoning effects of exposing Pd, Cu, CuPd alloys, and PdAg alloys to H2S. By understanding the decomposition pathways for H2S on the surfaces of these materials we can quantify the impact of poisoning on their performance as hydrogen separation membranes. |
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Mechanistic Surface Chemistry
Division of Colloid and Surface Chemistry |