Hydrogenation/dehydrogenation in novel Pd-coated Mg nanoblades:

Rensselaer Polytechnic Institute, Troy NY

Investigators

Abstract

0853562 Wang This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). Summary The goal of this research is to provide a scientific basis for the development of a new class of materials for reversible and high capacity storage at moderate temperature and pressure. Intellectual merit: The experimental and theoretical work in this proposal will develop a key understanding at the microscopic level of the mechanisms governing the storage and release of hydrogen in nanostructured metal hydrides, namely, how smaller grain size affects and lowers the desorption temperature to a technologically acceptable level. The PIs have the capability to quantify the effect by using their unique oblique angle deposition technique, which can tune the grain size of MgH2 in tens nm range needed by the study. The first-principles density functional calculations will guide the experiments to optimize the design of an effective hydrogen storage material. The Mg nanoblades, formed by oblique angle deposition, have several unique and significant features, making the proposed research truly original and creative. Ex situ characterization tools will include scanning electron microscopy for morphology and transmission electron microscopy and x-ray diffraction for microstructures and phases, and nuclear reaction analysis and Rutherford back scattering analysis for average H concentration in Mg. First-principles calculations will be carried out by using one of the largest university based supercomputing centers, CCNI (Computational Center for Nanotechnology Innovations), at RPI. Broader impacts: The complementary experimental and theoretical studies of this unique system will not only provide fundamental understanding of the reactions, diffusion, and kinetics of hydrogenation/dehydrogenation, they will also stimulate the synthesis of a new class of integrated nanomaterials and nanocatalysts that can be developed and scaled up using roll-to-roll coating technology into potentially low-cost, lightweight, safe, and high-volume practical devices for end users. These devices may serve as portable energy sources for sensors, computer equipment, telecommunications, etc. Education and outreach: The team members in this proposal have strong track records of integrating research, education, and outreach activities. In addition to training graduate students, they have created over 50 undergraduate research projects (with the participation of many women and minority students) and have co-authored more than 20 papers with undergraduates in the past 10 years through NSF REU and Rensselaer-sponsored URP (Undergraduate Research Participation) programs. This project, particularly the atomistic simulation of hydrogen reaction and diffusion in three-dimensional nanocrystalline blades, can capture the imagination of K-12 students. It is also particularly suitable for animation presentation in the digital dome in the Troy Children's Museum of Science and Technology, which is visited by more than 200,000 students annually.