Collaborative Research: Design and synthesis of hybrid anode materials made of chemically bonded carbon nanotube to copper: a concerted experiment/theory approach

虽然锂离子电池（LIB）随处可见，并被广泛使用，但科学挑战仍然存在。例如，电动汽车仍然不如汽油汽车实用，因为除其他问题外，它们很难在短时间内充电。为了改善这一点，需要开发新材料，因为目前在LIB中使用的材料已经接近其最大能力。这项研究由NSF材料研究部的固态和材料化学项目支持，重点是设计和合成材料，并阐明可能导致如何提高电池容量的结构-性能趋势。该项目将计算方法与现代材料化学实验相结合，以开发纳米级材料，比人类头发的厚度小一百倍，具有更高的电子传输能力。主要研究人员利用计算基础科学来指导实验，从而对各种材料进行虚拟测试，将测试和试错成本降低到合理的预算。由于电池用于人类活动的所有领域，因此很难想象在我们的社会中，远程电力对任何活动都是有益的。此外，这些项目支持增加多样性和培养下一代科学家和工程师的努力。第二部分：技术总结通过这个项目，由美国国家科学基金会材料研究部的固态和材料化学计划支持，辛辛那提大学和得克萨斯州A M大学的研究人员&，研究混合电极材料的设计和合成，所述混合电极材料结合联合收割机碳纳米材料和铜金属表面以创建电子的有效和稳健的通路。运输为了便于理解和量化界面处的电子传输，该团队使用稳定的连接分子将开放式碳纳米管（CNT）连接到块状铜基板上。与Cu衬底相比，CNT垂直取向，并且仅CNT的端部连接到Cu原子。该研究结合了从头算分析，合成和表征研究。为了在界面处实现阻抗匹配，该团队研究了作为锂电池阳极的材料，在计算和实验结构-性能相关性的背景下研究了储能性能和枝晶形成。这项研究的结果可以为更高效的电池、新传感器、新催化剂和新生物设备铺平道路。此外，多学科项目为下一代科学家提供了体验机会。主要研究人员鼓励多样性，积极激励更多的少数民族追求大学和专门从事科学和技术领域。该奖项反映了NSF的法定使命，并已被认为是值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估的支持。

PART 1: NON-TECHNICAL SUMMARYAlthough lithium-ion batteries (LIB) can be found everywhere and are widely used, scientific challenges still exist. For example, electric cars are still not as practical as gasoline cars because, among other issues, they are difficult to recharge in short times. To improve this, new materials need to be developed since the currently used materials in LIB are already close to their maximum capabilities. This research, supported by the Solid State and Materials Chemistry program in NSF’s Division of Materials Research, focuses on designing and synthesizing materials and elucidating structure-property trends that may lead to insights on how to improve the capacity of batteries. The project combines computational approaches with modern materials chemistry experiments to develop nanoscale materials, one hundred times smaller than the thickness of a human hair, with increased electron transport capabilities. The principal investigators make use of computational fundamental science to guide experiments and therefore virtual testing of a wide variety of materials, reducing the cost of testing and trial-and-error to reasonable budgets. Since batteries are used in all areas of human activities, it is difficult to imagine any activity in our society where remote electricity would not be beneficial. Additionally, the projects supports efforts to increase diversity and train the next generation of scientists and engineers.PART 2: TECHNICAL SUMMARYWith this project, supported by the Solid State and Materials Chemistry program in NSF’s Division of Materials Research, researchers at the University of Cincinnati and Texas A&M, investigate the design and synthesis of hybrid electrode materials that combine carbon nanomaterials and copper metallic surfaces to create an efficient and robust pathway for electron transport. To facilitate the understanding and quantification of electron transport at the interface, the team employs open-ended carbon nanotubes (CNTs) attached to a bulk copper substrate using stable linker molecules. The CNTs are oriented vertically compared to the Cu substrate, and only the ends of the CNTs are connected to Cu atoms. The research combines ab initio analysis, synthesis, and characterization studies. With the aim of impedance matching at the interface the team studies the materials as anodes for Li batteries, investigates energy storage performance and dendrite formation in the context of computational and experimental structure-property correlations. The results of this research could pave the way for more efficient batteries, new sensors, new catalysts, and new biodevices. Additionally, the multidisciplinary project provides experiential opportunities for the next generation of scientists. The principal investigators encourage diversity and actively motivate more minorities to pursue college and specialize in fields of science and technology.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.