Computational screening of alloy catalysts for methane reforming processes

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Synthesis gas is a key building block for the production of commodity chemicals and value-added products. Existing catalytic technologies to upgrade of methane via catalytic reaction of methane and carbon dioxide suffer from issues such as deposition of carbonaceous material and sulfur poisoning. This typically leads to a significant degradation in catalysts' performance over time, limiting their usage in industrial settings. Algaeneers Inc. is currently developing a novel heterogeneous catalyst to overcome these limitations, and have obtained promising experimental data. However, more research is needed to analyze the function of secondary promoters to increase the efficiency of coke removal, thus increasing catalyst life and overall efficiency. In this project, we will conduct computer simulations based in atomistic modeling techniques to screen and evaluate new catalyst promoters, their chemical state, and their efficacy in reducing issues mentioned above. Upon the completion of our studies, Algaeneers will fabricate the catalysts and evaluate for their durability for the processing of natural gas and biogas.