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

尽管锂离子电池（LIB）随处可见并得到广泛应用，但在科学上仍然存在挑战。例如，电动汽车仍然不如汽油车实用，原因之一是它们难以在短时间内充电。为了改善这一点，需要开发新材料，因为目前LIB中使用的材料已经接近其最大性能。这项研究得到了美国国家科学基金会材料研究部固态和材料化学项目的支持，重点是设计和合成材料，并阐明结构-性能趋势，这些趋势可能会导致如何提高电池容量的见解。该项目将计算方法与现代材料化学实验相结合，以开发比人类头发厚度小一百倍的纳米级材料，并增加电子传输能力。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，将测试和试错的成本降低到合理的预算范围内。由于电池被用于人类活动的各个领域，很难想象在我们的社会中有任何活动是远程电力不是有益的。此外，这些项目还支持增加多样性和培养下一代科学家和工程师的努力。该项目由美国国家科学基金会材料研究部固态和材料化学项目支持，辛辛那提大学和德克萨斯a&m大学的研究人员研究了混合电极材料的设计和合成，该材料结合了碳纳米材料和铜金属表面，以创造有效和强大的电子传输途径。为了便于理解和量化界面上的电子传递，该团队使用稳定的连接分子将开放式碳纳米管（CNTs）附着在块状铜衬底上。与Cu衬底相比，碳纳米管是垂直取向的，并且只有碳纳米管的末端与Cu原子相连。该研究结合了从头算分析、综合和表征研究。为了在界面处匹配阻抗，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能量存储性能和枝晶形成。这项研究的结果可能为更高效的电池、新的传感器、新的催化剂和新的生物设备铺平道路。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上大学，专攻科学和技术领域。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。

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.