With funding from the Chemical Catalysis Program of the Division of Chemistry, Dr. Michael Groves at California State University-Fullerton (CSUF) will be utilizing computational modeling to investigate alternative mechanisms for the synthesis of hydrogen peroxide (H2O2). Hydrogen peroxide is an environmentally friendly oxidant that is used in many applications including water treatment, textile and wood-pulp bleaching, the electronics industry, and personal protective equipment sterilization. Currently, industrial production of hydrogen peroxide is dominated by the environmentally destructive anthraquinone process. One approach of specific interest is based on using electrochemistry and two-dimensional (2D) nanomaterials composed of carbon and boron, whereby physical hole defects and functional groups in these structures promote hydrogen peroxide synthesis. Under this award, the Groves research team will model the ability of acidic functional groups to produce hydrogen peroxide when the size of adjacent physical hole defects is varied. Physical systems will be prepared to validate quantum chemical predictions derived from the computational studies. This project will be integrated into Dr. Groves’ senior chemistry laboratory course as one of several educational experiments performed over the semester, providing students a course-based research experience. These new teaching practices, as well as a flipped classroom instruction approach, will be assessed in this senior lab setting to determine their impact toward improved student success. Additionally, this course is a part of a scientific outreach program particularly directed at elementary/middle school students through CSUF’s Kids 2 College program, with hands-on demonstrations that borrow from Dr. Groves' research project.
Dr. Michael Groves of California State University-Fullerton is investigating processes for H2O2 synthesis. A particular focus is the computational quantification of the electrochemical properties of physical hole defects on functionalized boron, carbon, and boron-carbon 2D materials for the two-electron reduction of oxygen (O2) to hydrogen peroxide (H2O2). This project has the potential for a much broader impact on 2D materials and electrochemistry by testing the hypothesis that the acidity of functional groups (alcohol, carboxylic acid, sulfonic acid) can be modified by adjacent physical hole defects in graphene, borophene and hybrid materials, and that this will influence the electrochemical reduction of O2 to H2O2. The newly developed Grand Canonical Potential Kinetics framework is being used for this project to ensure that the density functional theory calculations properly describe electrochemical conditions. First, an evolutionary algorithm, enhanced by agglomerative clustering, whereby each restart will search in a unique region of the potential energy surface, is being employed to determine the morphology of these carbon/boron 2D materials as a function of physical hole defect size. As global minimum candidates are identified for each physical hole size and material, the acidity of all combinations of two functional groups from the set (alcohol, carboxylic acid, sulfonic acid) will be determined. The most acidic, least acidic, and two structures with intermediate acidities for each material will then used to calculate the barriers for the electrochemical reduction of O2 to H2O2. Experimental collaborators at the University of Manchester are working alongside the Groves team to synthesize promising candidates to support the development of structure-activity relationships. Finally, Dr. Groves will be incorporating this project into the senior physical chemistry laboratory as an extended course-based undergraduate research experience (CURE). This CURE, flipped classroom instruction and a service-learning activity where students present interactive experiments to 1400 local underrepresented 6th grade students over the course of the project, are three potentially high-impact practices being developed under this award that are designed to improve student success.
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.
