Multiconfigurational methods for copper cluster catalysts in copper-exchanged zeolites involved in methane-to-methanol conversion

点击翻译按钮获取中文摘要

The United States has large reserves of natural gas, and the major component of this natural gas is methane. Methane is expensive to transport to locations where it can be utilized to make fuels and chemicals. Conversion of methane to methanol, a liquid and easily transported material, is one solution to this problem. To be economically feasible, the conversion of methane to methanol must be efficient. It must also occur using oxygen (air) and under practical conditions. Improved catalysts are needed for this reaction to be economically useful. Scientists have not yet discovered how to improve these catalysts, and it remains an unsolved problem and an active area of research. In this project, Dr. Samuel Odoh of the University of Nevada Reno is developing and using computational chemistry methods to understand exactly how these catalysts work and how to improve them. The new computational approaches being developed to solve this problem also have applications to other problems in chemistry and catalysis. The techniques and software being developed will be provided to the research community. Dr. Odoh and his group are providing education and research opportunities students from underrepresented groups and low-income families in Northern Nevada. These activities include summer research internships for high school students in Dr. Odoh's laboratory as well as outreach and recruitment drives to the inner-city areas of Reno-Tahoe. These activities are improving science, technology, engineering, and mathematics education at the middle school, high school and college levels.With funding from the Chemical Catalysis Program of the Chemistry Division, Dr. Odoh of the University of Nevada Reno, is developing fundamental understanding of how the properties of copper-exchanged zeolites dictate their activity, turnover rates and selectivity in the oxidation of methane with oxygen to form methanol under mild temperature conditions. A theory-based understanding of the physical and chemical properties of these catalytic platforms can lead to improved predictions of materials with better performance for methane-to-methanol conversion (MMC). The researchers are developing and using new and existing quantum-mechanical methods capable of accurately describing the multireference properties of the metal oxide clusters that are the active sites for MMC. These methods are being used to investigate the nature and identity of the active sites in copper-exchanged zeolites. Dr. Odoh's laboratory is providing greater understanding of MMC and side-reactions in these materials. This work is guiding the design of better catalysts and leading to a pivot in the direction of developing catalysts for MMC. In addition, the computational techniques and software being developed will be provided to the research community for use in attacking other problems in chemistry and catalysis. Dr. Odoh is actively engaged in STEM outreach programs focused on recruiting students from low-income families and under-represented backgrounds. This is being done through high school student research internships, mentoring drives and educator development in support of the broader impacts of the project.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.