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:0730044
- 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 the ability to store hydrogen on-board at high volumetric and gravimetric densities, but also on the ability to extract it at sufficiently rapid rates. Recent experimental and theoretical studies have identified several new complex hydrides with thermodynamic properties and material storage capacities approaching practical levels. However, all these materials suffer from extremely poor kinetics. Intellectual merit: The focus of the proposed work is to develop a systematic, rational approach to designing novel nanostructured materials with fast (de)hydrogenation kinetics and favorable thermodynamics using state-of-the-art scientific computing. The accurate predictive power of first-principles modeling will be used to forecast and understand the microscopic kinetic processes involved in the hydrogen release and uptake and to design new material/catalyst systems with improved properties. An in-depth atomistic picture of the chemical reactions, diffusion pathways, and phase changes controlling the kinetics of hydrogen uptake and release will be developed. Fundamental factors that control hydrogen-metal bond strength, the role of surface structure and finite size on the thermodynamics and kinetics of hydride nanoparticles will also be investigated. The effect of dopants and nanoscale catalysts in achieving fast kinetics and reversibility will be elucidated at the atomic level. Broader impact: The proposed work will aid in the development of computational materials science courses. In addition, there will be student exchange between Northwestern and UCLA, as students from each group will have the opportunity for extensive visits to the other. The results of the research will be disseminated through the education of graduate students, and introduction of undergraduate students to computational methods. It is expected that the skills acquired by the students, for example in the use of computational modeling and simulation, will prepare them for future work in the industrial and educational communities. Finally, successful completion of this research program will greatly assist the development of new hydrogen 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在车上以高体积密度和高重量密度存储氢的能力,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种新的络合氢化物,它们的热力学性质和材料存储能力接近实用水平。然而,所有这些材料都存在极差的动力学问题。智力优势:拟议工作的重点是利用最先进的科学计算开发一种系统、合理的方法来设计具有快速(脱氢)动力学和良好热力学的新型纳米结构材料。第一性原理模型的准确预测能力将被用来预测和理解氢释放和吸收所涉及的微观动力学过程,并设计性能得到改善的新材料/催化剂系统。对化学反应、扩散路径和控制氢吸收和释放动力学的相变进行深入的原子学研究。还将研究控制氢-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方面的作用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进行学生交流,因为每个小组的学生都有机会广泛访问对方。研究结果将通过对研究生的教育和向本科生介绍计算方法来传播。预计学生获得的技能,例如使用计算建模和模拟的技能,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极大地帮助为清洁、环境安全的乘用车开发新的储氢系统。
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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Vidvuds Ozolins其他文献
Strong effect of substrate symmetry and pre-patterning on self-assembly of compositional patterns
- DOI:
10.1016/j.susc.2008.07.041 - 发表时间:
2008-09-15 - 期刊:
- 影响因子:
- 作者:
Bo Yang;Tejoder Muppidi;Vidvuds Ozolins;Mark Asta - 通讯作者:
Mark Asta
Vidvuds Ozolins的其他文献
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{{ truncateString('Vidvuds Ozolins', 18)}}的其他基金
First-principles design of strongly anharmonic crystalline solids with ultra-low lattice thermal conductivity
超低晶格热导率强非谐晶体固体的第一性原理设计
- 批准号:
1611507 - 财政年份:2017
- 资助金额:
$ 15万 - 项目类别:
Continuing Grant
Ab Initio Approaches to Martensitic Transformations in Metallic Alloys
金属合金中马氏体相变的从头计算方法
- 批准号:
1106024 - 财政年份:2011
- 资助金额:
$ 15万 - 项目类别:
Continuing Grant
ITR-(ASE)-(sim): Ab Initio Modeling of Self-Assembled Pattern Growth in Heteroepitaxial Alloy Films with Long-Range Elastic interactions
ITR-(ASE)-(sim):具有长程弹性相互作用的异质外延合金薄膜中自组装图案生长的从头建模
- 批准号:
0427638 - 财政年份:2004
- 资助金额:
$ 15万 - 项目类别:
Standard Grant
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