Hydrogenation/dehydrogenation in novel Pd-coated Mg nanoblades:

0853562 Wang该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。总结本研究的目标是为开发一类在中等温度和压力下可逆和高容量存储的新材料提供科学依据。智力优点：本提案中的实验和理论工作将在微观水平上对纳米结构金属纳米颗粒中氢的储存和释放机制进行关键性理解，即较小的晶粒尺寸如何影响并将解吸温度降低到技术上可接受的水平。PI有能力通过使用其独特的斜角沉积技术来量化效果，该技术可以在研究所需的数十nm范围内调整MgH 2的晶粒尺寸。第一性原理密度泛函计算将指导实验优化设计有效的储氢材料。通过斜角沉积形成的Mg纳米片具有几个独特而重要的特征，使得所提出的研究真正具有原创性和创造性。非原位表征工具将包括扫描电子显微镜的形态和透射电子显微镜和X射线衍射的微观结构和阶段，核反应分析和卢瑟福背散射分析的平均H浓度在镁。第一性原理计算将使用最大的大学超级计算中心之一CCNI进行（纳米技术创新计算中心），在RPI.更广泛的影响：对这一独特系统的补充实验和理论研究不仅将提供对氢化/脱氢反应、扩散和动力学的基本理解，它们还将促进合成一类新的综合纳米材料和纳米催化剂，这些材料和催化剂可以使用卷对卷涂布技术开发和扩大规模，成为潜在的低成本、轻质、安全和大批量实用设备，供最终用户使用。这些设备可以作为传感器、计算机设备、电信等的便携式能源。教育和推广：本提案中的团队成员在整合研究、教育和推广活动方面有着良好的记录。除了培养研究生，他们还创建了50多个本科生研究项目（许多妇女和少数民族学生的参与），并通过NSF REU和伦斯勒赞助的URP（本科生研究参与）计划在过去10年中与本科生共同撰写了20多篇论文。这个项目，特别是三维纳米晶叶片中氢反应和扩散的原子模拟，可以捕捉K-12学生的想象力。它也特别适合在特洛伊儿童科技博物馆的数字圆顶中进行动画演示，每年有20多万学生参观。

0853562WangThis award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).SummaryThe 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.