Collaborative Research: Two-Dimensional Substrates to Study and Control the Atomic-Scale Structure of Metal Nanoclusters

合作研究：二维基底研究和控制金属纳米团簇的原子尺度结构

• 批准号: 1809085
• 负责人: Wissam Saidi
• 金额: $ 30.75万
• 依托单位: University of Pittsburgh
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-08-15 至 2022-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1809085&HistoricalAwards=false
• 关键词: Collaborative; Research; Two; Dimensional; Substrates

Non Technical Summary Nanoscale clusters (NCs) containing a finite number of metal atoms and attached to the surfaces of support materials play a pivotal role for applications in energy technologies. Two-dimensional substrates offer a unique platform to study NCs owing to their large and well-defined surfaces with no dangling bonds, and minimal scattering of electrons, which allows for imaging of NCs with atomic resolution. The goal of this research is to employ a self-consistent, combined theoretical and experimental approach to study supported metal NCs, and how these adapt by substrate variations. The theoretical calculations are based on classical and quantum theories in conjunction with evolutionary algorithms, while as the experimental approach relies on electron microscopy to determine the structure at the nanoscale. Educationally, the proposed research will serve as an interdisciplinary platform for graduate and undergraduate students to learn about materials discovery at the nanoscale. Given the significant impact that novel materials will have on much of daily life and the national economy, this work will strengthen materials education at the University of Pittsburgh and the University of Illinois at Chicago via developing new course components and novel education modules, as well as conducting outreach activities for pre-college and high school students.Technical Summary The atomic structure of supported sub-nanometer clusters on two-dimensional (2D) substrates is a scientifically challenging and largely unexplored field of study. Upon completion, this work will determine how variations in 2D substrates can impact the atomic structure of supported NCs. The atomic structures are predicted using a genetic algorithm utilizing atomistic force fields and density functional theory, which are then validated using aberration-corrected scanning transmission electron microscopy. Significantly, correlating experimental results with theoretical predictions will lead to advances in the fundamental understanding of supported metals on 2D substrates that could be the basis for using such substrates as a means to control the structure of the metal clusters at the atomic scale. The proposed research efforts will be further integrated with educational efforts where graduate and undergraduate students will be trained in multidisciplinary research. Dedicated effort and resources will be used to recruit and support underrepresented students (women, African-Americans, Hispanics, and first-generation) in the proposed research.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

纳米团簇（NCs）包含有限数量的金属原子并附着在支撑材料的表面，在能源技术的应用中起着关键作用。二维衬底为研究nc提供了一个独特的平台，因为它们具有大而明确的表面，没有悬空键，并且电子散射最小，这允许以原子分辨率成像nc。本研究的目标是采用一种自一致的，结合理论和实验的方法来研究支撑金属纳米管，以及这些纳米管如何适应衬底变化。理论计算是基于经典和量子理论，结合进化算法，而实验方法依赖于电子显微镜来确定纳米尺度的结构。在教育方面，拟议的研究将作为研究生和本科生学习纳米尺度材料发现的跨学科平台。鉴于新材料将对日常生活和国民经济产生重大影响，这项工作将通过开发新的课程组成部分和新颖的教育模块，以及为大学预科和高中学生开展外展活动，加强匹兹堡大学和伊利诺伊大学芝加哥分校的材料教育。二维（2D）衬底上支持的亚纳米团簇的原子结构是一个具有科学挑战性和很大程度上未开发的研究领域。完成后，这项工作将确定二维衬底的变化如何影响所支持的nc的原子结构。利用原子力场和密度泛函理论的遗传算法预测原子结构，然后使用像差校正扫描透射电子显微镜验证。值得注意的是，将实验结果与理论预测相关联将导致对二维基板上支撑金属的基本理解的进步，这可能是使用这种基板作为在原子尺度上控制金属团簇结构的手段的基础。拟议的研究工作将进一步与教育工作相结合，研究生和本科生将接受多学科研究方面的培训。在拟议的研究中，专门的努力和资源将用于招募和支持代表性不足的学生（女性、非裔美国人、西班牙裔和第一代）。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

Revisiting trends in the exchange current for hydrogen evolution

• DOI: 10.1039/d1cy01170g
• 发表时间: 2021-09
• 期刊: Catalysis Science & Technology
• 影响因子: 5
• 作者: T. Yang;R. Patil;James R. McKone;W. Saidi

Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network

• DOI: 10.1038/s41524-020-0307-8
• 发表时间: 2020-04-14
• 期刊: NPJ COMPUTATIONAL MATERIALS
• 影响因子: 9.7
• 作者: Saidi, Wissam A.;Shadid, Waseem;Castelli, Ivano E.
• 通讯作者: Castelli, Ivano E.

Room-temperature epitaxy of metal thin films on tungsten diselenide

二硒化钨上金属薄膜的室温外延

• DOI: 10.1016/j.jcrysgro.2018.09.040
• 发表时间: 2019
• 期刊: Journal of Crystal Growth
• 影响因子: 1.8
• 作者: Cooley, Kayla A.;Alsaadi, Rajeh;Gurunathan, Ramya L.;Domask, Anna C.;Kerstetter, Lauren;Saidi, Wissam A.;Mohney, Suzanne E.
• 通讯作者: Mohney, Suzanne E.

Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination

卤化物钙钛矿中的低频晶格声子解释了电子空穴复合的高缺陷容限

• DOI: 10.1126/sciadv.aaw7453
• 发表时间: 2020-02-01
• 期刊: SCIENCE ADVANCES
• 影响因子: 13.6
• 作者: Chu, Weibin;Zheng, Qijing;Saidi, Wissam A.
• 通讯作者: Saidi, Wissam A.

Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning

• DOI: 10.1021/acsnano.0c04736
• 发表时间: 2020-08-25
• 期刊: ACS NANO
• 影响因子: 17.1
• 作者: Chu, Weibin;Saidi, Wissam A.;Prezhdo, Oleg, V
• 通讯作者: Prezhdo, Oleg, V