UNS:Nanoporous Platinum -- Atomistic Structure and Catalytic Properties Via Computational Simulations

UNS：纳米多孔铂——通过计算模拟的原子结构和催化性能

• 批准号: 1512759
• 负责人: William Goddard
• 金额: $ 34.42万
• 依托单位: California Institute of Technology
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-09-15 至 2018-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1512759&HistoricalAwards=false
• 关键词: UNS; Nanoporous; Platinum; Atomistic; Structure

Goddard (1512759)The proposal will utilize theoretical tools to obtain insight into structure-function relationships in fuel cell related catalysis by nanoporous metals. The nanoporous materials are not readily accessible by experimental probes due to the small spatial scale involved, their inherent complexity and disorder, and their high ratio of surface- to bulk-atom characteristics. The work will be directed at understanding a poorly understood, yet remarkable, experimental observation that nanoporous platinum obtained by electrochemical dealloying of Ni-Pt particles produces a dramatic optimum activity for the oxygen reduction reaction (ORR) at the Ni7Pt3 composition despite the observed lack of Ni near the surface of the active catalyst. The proposed work will contribute to the development of improved fuel cells for transportation and power applications. It will also provide educational opportunities related to fuel cell catalysis and methods of theoretical simulation of materials properties. The proposal will elucidate the structure-property relationships in the Ni-Pt and other bimetallic particles via first-principles-based theory, reactive molecular dynamics simulations (RMD) and global optimization techniques. The proposal is ambitious in scope, but the PI is a well-established computational scientist with a history of developing refined theoretical techniques and applying them successfully to important problems in catalysis and materials science. The proposal has the potential to be transformative in regards to its ability to gain insight into the properties of nanoscale alloy particles at levels not easily assessed by experimental methods. Novel features of the work include development of a computational method for modeling ORR under electrochemical potential and a plan to extract finite-sized clusters from the complete nanoparticles and subject them to deeper theoretical analysis of the surface properties with respect to adsorption and reaction processes involved in the ORR. Although the specific focus of the proposal is on understanding nanoporous multimetallic particles as they relate to electrocatalysis and use the understanding to design more efficient, durable, and lower-cost fuel cells, the potential impact of the work extends to many areas of nanoparticle application in the general areas of materials science and engineering. These include energy, sustainability, environmental factors, and economic considerations (e.g., non-noble metal materials). The PI is a leader in fuel cell catalysis. As Director of the Materials and Process Simulation Center at Caltech, he has access to a strong team of researchers at all levels to address the complicated interplay between the various components of fuel cell systems - namely catalysts, carbon supports, and polymer membranes. The PI will continue to make software developed in his lab available as open-source packages (i.e. LAMMPS). The PI also has a good track record of incorporating his research into learning oppportunities for minority underrepresented groups and has developed a course related to atomistic modeling of materials.

戈达德（1512759）该提案将利用理论工具来洞悉纳米多孔金属相关的燃料电池相关催化中的结构 - 功能关系。由于所涉及的较小的空间量表，其固有的复杂性和无序以及其表面与散装原子特征的比例高，因此无法通过实验探针轻松访问纳米多孔材料。这项工作将旨在理解一个知之甚少，但鲜明的实验性观察，即通过电化学处理NI-PT颗粒获得的纳米多孔铂，尽管在NI7PT3成分上缺乏NI的Ni Surative Cotsions在Ni7PT3组成上的氧气还原反应（ORR）的巨大最佳活性。 拟议的工作将有助于开发改进的运输和电源应用的燃料电池。 它还将提供与燃料细胞催化和材料特性理论模拟方法有关的教育机会。 该提案将通过基于第一原理的理论，反应性分子动力学模拟（RMD）和全局优化技术来阐明NI-PT和其他双金属粒子中的结构特性关系。该提案在范围上是雄心勃勃的，但是PI是一位知名的计算科学家，具有发展精致的理论技术的历史，并将其成功地应用于催化和材料科学中的重要问题。该提案具有有关其对纳米级合金颗粒的特性的能力，在不容易通过实验方法评估的水平方面具有变革性。这项工作的新特征包括开发一种计算方法，用于在电化学潜力下建模ORR，以及从完整的纳米颗粒中提取有限大小的簇的计划，并对涉及ORR涉及的吸附和反应过程进行对表面特性的更深入的理论分析。 尽管该提案的具体重点是了解纳米多孔的多金属颗粒，因为它们与电催化有关，并利用理解来设计更高效，耐用和较低成本的燃料电池，但工作的潜在影响扩展到纳米粒子在材料科学和工程一般领域中的许多领域。其中包括能源，可持续性，环境因素和经济考虑因素（例如非罚款金属材料）。 PI是燃料电池催化的领导者。 作为加州理工学院（Caltech）材料和过程模拟中心的主管，他可以与各个级别的强大研究人员联系，以解决燃料电池系统各个组件之间的复杂相互作用，即催化剂，碳支持和聚合物膜。 PI将继续在其实验室中以开源软件包（即lammps）提供软件。 PI还具有良好的记录，将他的研究纳入了对少数人代表性不足的群体的学习机会，并且已经开发了与材料的原子建模有关的课程。