(528b) Computational Screening and Characterization of Single-Site Active Porous Surface for Natural Gas to Liquid Feedstock Conversion Process

Catalysts are needed in applications regarding the world’s fuel and chemical production. To assist these processes, catalysts are used to simplify the chemical reaction by lowering the energy required for reactions to complete. The goal of our project is to identify and characterize specific catalysts through computational research and more specifically the conversion from methane to methanol. Previous work shows that the hydrogen affinity of a structure, the energy needed to move electrons in a reaction, can be directly linked to the reactivity of a catalyst for conversions involving hydrocarbons. By recognizing the correlation between hydrogen affinity, C-H bond activation and transition state activation energy, new optimal catalysts based on a single-site active porous surface can be identified for the target conversion. Also, this work will support the idea of not only decreasing the computational costs for future simulation but also reducing the future experimental efforts by providing the necessary inputs to experiments.