NSF Award
2324156
Non-technical Description: The discovery of novel two-dimensional (2D) materials is a very attractive research direction that can have a profound impact on a variety of applications in energy, environmental science, catalysis, and electronics. The selective electrochemical extraction of atoms from layered 3D structures promises a significant expansion of the world of 2D materials beyond the widely explored layered structures with weak interlayer interactions. To advance a new process for the synthesis of 2D materials and accelerate their discovery, a multidisciplinary team of chemists, physicists, and materials scientists will combine state-of-the-art computational, experimental, and machine-learning techniques in a closed-loop paradigm inspired by the Materials Genome Initiative. The project also includes high school outreach programs and interdisciplinary training of the next-generation workforce to cover a broad spectrum from synthesis and characterization to theory and modeling of materials.<br/><br/>Technical Description: This DMREF project will provide the enabling fundamental knowledge required to develop a very selective electrochemical removal process for the synthesis of novel 2D materials of various compositions and structures. Initially focusing on a family of 2D transition metal carbides and nitrides (MXenes), our team will design a computational discovery methodology with experimental validation and closed-loop optimization of predictive models, focusing on the identification of promising 3D precursor phases and relevant etching conditions. The developed toolset will allow us to evaluate if the extraction of atomic layers is possible under electrochemical conditions, whether electrochemical etching will be selective and is not limited by kinetics, and whether the desired 2D structure will be stable in contact with electrolyte. Establishing relations of physics-based descriptors to experimental results and outcomes of simulations will allow us to carry out screening of large combinatorial material space. To validate the computational predictions, our team will perform high-throughput electrochemical etching of materials and low-throughput detailed materials characterization.<br/><br/>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.
