Collaborative Research: First-Principles Engineering of Nanoscale Kinetics in Advanced Hydrides
合作研究:先进氢化物纳米级动力学的第一原理工程
基本信息
- 批准号:0730929
- 负责人:
- 金额:$ 15万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2007
- 资助国家:美国
- 起止时间:2007-09-01 至 2011-08-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
General adoption of hydrogen as a vehicular fuel depends critically not only on theability to store hydrogen on-board at high volumetric and gravimetric densities, but alsoon the ability to extract it at sufficiently rapid rates. Recent experimental and theoreticalstudies have identified several new complex hydrides with thermodynamic propertiesand material storage capacities approaching practical levels. However, all thesematerials suffer from extremely poor kinetics.Intellectual merit: The focus of the proposed work is to develop a systematic, rationalapproach to designing novel nanostructured materials with fast (de)hydrogenationkinetics and favorable thermodynamics using state-of-the-art scientific computing. Theaccurate predictive power of first-principles modeling will be used to forecast andunderstand the microscopic kinetic processes involved in the hydrogen release anduptake and to design new material/catalyst systems with improved properties. Anin-depth atomistic picture of the chemical reactions, diffusion pathways, and phasechanges controlling the kinetics of hydrogen uptake and release will be developed.Fundamental factors that control hydrogen-metal bond strength, the role of surfacestructure and finite size on the thermodynamics and kinetics of hydride nanoparticleswill also be investigated. The effect of dopants and nanoscale catalysts in achieving fastkinetics and reversibility will be elucidated at the atomic level.Broader impact: The proposed work will aid in the development of computationalmaterials science courses. In addition, there will be student exchange betweenNorthwestern and UCLA, as students from each group will have the opportunity forextensive visits to the other. The results of the research will be disseminated throughthe education of graduate students, and introduction of undergraduate students tocomputational methods. It is expected that the skills acquired by the students, forexample in the use of computational modeling and simulation, will prepare them forfuture work in the industrial and educational communities. Finally, successfulcompletion of this research program will greatly assist the development of newhydrogen storage systems for clean, environmentally safe passenger vehicles.
氢作为车辆燃料的普遍采用不仅取决于以高体积和重量密度在车上储存氢的能力,而且还取决于以足够快的速度提取氢的能力。最近的实验和理论研究已经确定了几个新的复杂的热力学性质和材料存储容量接近实用水平。然而,所有这些材料都遭受着极差的动力学。智力价值:拟议工作的重点是开发一种系统的,合理的方法来设计具有快速(去)氢化动力学和有利的热力学的新型纳米结构材料,使用最先进的科学计算。第一性原理模型的准确预测能力将被用于预测和理解氢释放和吸收的微观动力学过程,并设计具有改进性能的新材料/催化剂系统。本课程将深入探讨控制氢吸收和释放动力学的化学反应、扩散路径和相变的原子图像,并研究控制氢-金属键强度的基本因素、表面结构和有限尺寸对氢化物纳米颗粒热力学和动力学的作用。掺杂剂和纳米催化剂在实现快速动力学和可逆性的影响将在原子水平上阐明。更广泛的影响:拟议的工作将有助于计算材料科学课程的发展。此外,西北大学和加州大学洛杉矶分校之间将有学生交流,因为每组学生都有机会到对方进行广泛的访问。研究成果将通过研究生教育和本科生计算方法介绍进行传播。预计学生所获得的技能,例如在使用计算建模和模拟,将为他们将来在工业和教育界的工作做好准备。最后,这项研究计划的成功完成将大大有助于清洁,环境安全的客车新氢存储系统的发展。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Christopher Wolverton其他文献
Competition between long- and short-range order in size-mismatched medium-entropy alloys
- DOI:
10.1016/j.actamat.2024.120199 - 发表时间:
2024-09-15 - 期刊:
- 影响因子:
- 作者:
Nathan C. Smith;Tzu-chen Liu;Yi Xia;Christopher Wolverton - 通讯作者:
Christopher Wolverton
Christopher Wolverton的其他文献
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{{ truncateString('Christopher Wolverton', 18)}}的其他基金
Collaborative Research: Elements: Phonon Database Generation, Analysis, and Visualization for Data Driven Materials Discovery
协作研究:要素:数据驱动材料发现的声子数据库生成、分析和可视化
- 批准号:
2311203 - 财政年份:2023
- 资助金额:
$ 15万 - 项目类别:
Standard Grant
Collaborative Research: Computational Thermochemistry of Compounds
合作研究:化合物的计算热化学
- 批准号:
1309957 - 财政年份:2013
- 资助金额:
$ 15万 - 项目类别:
Continuing Grant
Collaborative Research: Integrated Measurement and Predictive Modeling of Adsorbate Coverage and Compositional Effects on Catalytic Activity
合作研究:吸附物覆盖率和催化活性的成分影响的综合测量和预测模型
- 批准号:
1264963 - 财政年份:2013
- 资助金额:
$ 15万 - 项目类别:
Standard Grant
Collaborative Research: Predictive Modeling of Catalysis with Multiple Adsorbate Species
合作研究:多种吸附物催化的预测模型
- 批准号:
0730841 - 财政年份:2007
- 资助金额:
$ 15万 - 项目类别:
Standard Grant
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