Exploring the Efficacy of Single-Atom Alloy Catalysts for the Haber-Bosch Process

dc.contributorGrabow, Lars C.
dc.contributor.authorMai, Cindy
dc.contributor.authorDo, Quan K.
dc.contributor.authorWang, Shengguang
dc.date.accessioned2018-02-27T15:54:47Z
dc.date.available2018-02-27T15:54:47Z
dc.date.issued2017-10-12
dc.description.abstractThe Haber-Bosch process is used for the production of ammonia from gaseous nitrogen and hydrogen through the reaction N2 + 3H2 → 2NH3. Ammonia is used in fertilizer and its production uses approximately 2% of the world’s energy. Our Goals. To break or circumvent the established BEP trendlines and design a novel catalyst that supersedes existing ones through density functional theory (DFT). To design an inexpensive single atom alloy that optimizes N2 dissociation. To quantify the improvement of these single atom alloys over Ru(0001) using microkinetic modeling (MKM). Conclusions. Mo-promoted Co(0001) single atom alloy catalysts show markedly improved performance over conventional ruthenium catalysts and the industrially-used iron catalysts. Single atom alloys can be used to break the BEP trendlines in a variety of catalysis applications, including the Haber-Bosch process. Microkinetic modeling is a powerful tool that can predict results for a wide variety of systems of reactions.
dc.description.departmentChemical and Biomolecular Engineering, Department of
dc.description.departmentHonors College
dc.identifier.urihttp://hdl.handle.net/10657/2557
dc.language.isoen_US
dc.rightsThe author of this work is the copyright owner. UH Libraries and the Texas Digital Library have their permission to store and provide access to this work. Further transmission, reproduction, or presentation of this work is prohibited except with permission of the author(s).
dc.titleExploring the Efficacy of Single-Atom Alloy Catalysts for the Haber-Bosch Process
dc.typePoster

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