2020 Virtual undergraduate Research symposium
Computational Study of the Interaction and Reaction of Plasma Species with Transition and Low-Melting-Point Metals during Ammonia Synthesis
PROJECT NUMBER: 17
AUTHOR: Bomsaerah Seong, Chemical and Biological Engineering | MENTOR: Diego Gómez-Gualdrón, Chemical and Biological Engineering
ABSTRACT
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Ammonia production is an essential for food security due to its application on fertilizers. The current ammonia synthesis method, the Haber-Bosch process, is not compatible with renewable energy due to its high pressure and temperature. Plasma catalysis offers an alternative to perform the process at low pressure and temperature, but catalyzed ammonia synthesis under plasmas is not fully understood. Motivated by experimental data from collaborators, the objective of this study was to theoretically study the interaction and reaction of species of N2/H2 plasmas on metals that are not traditionally used in the industrial ammonia synthesis. The method of choice was density functional theory (DFT), which allowed to use fundamental principles from quantum mechanics to predict binding and reaction energies of ammonia-forming species. Using these data, the activation energy for different hypothesized reaction steps were calculated using so-called scaling relations. Correlation between experimental turn-over frequencies and key energetic descriptors revealed a volcano-type relationship. To complete the information to build a microkinetic model involving plasma species, energy barriers for reactions for which scaling relationships did not exist such Eley-Rideal reactions involving plasma species are being calculated using the nudge elastic band (NEB) method.
VISUAL PRESENTATION
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ADDITIONAL RESOURCES
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https://doi.org/10.1002/cctc.201901769
AUTHOR BIOGRAPHY
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Bomsaerah Seong is a senior majoring in chemical engineering – biology track with minor in biomedical engineering. She is working on the computational study of ammonia synthesis under Professor Diego Gómez-Gualdrón in the department of chemical and biological engineering. In addition, she worked on other projects with Dr. Gómez-Gualdrón such as MOF-encapsulated catalysts and MOF micro tanks for methane storage.
This is an ambitious MURF project. The Fellow has become engaged with advanced research tools applied to chemical synthesis of the world’s second-most-produced chemical. This reviewer can imagine that the Fellow exerted much effort to become a productive member of this research team. I commend you for your commitment, both to the research, and to the presentation, with a writeup, a poster, and a video. This range of media is effective in communicating ideas.