Theoretical Analysis of N-carbophenes: a novel class of 2D hydrocarbons

N-碳烯的理论分析：一类新型的二维碳氢化合物

• 批准号: 2113011
• 负责人: Chad Junkermeier
• 金额: $ 20万
• 依托单位: University of Hawaii
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-10-01 至 2024-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2113011&HistoricalAwards=false
• 关键词: Theoretical; Analysis; carbophenes; novel; class

A goal of the Tribal Colleges and Universities Program (TCUP) is to increase the science, technology, engineering, and mathematics (STEM) instructional and research capacities of specific institutions of higher education that serve the Nation's indigenous students. Expanding the research capacity at these institutions expands the opportunities for students to pursue challenging, rewarding careers in STEM fields, provides for research studies in areas that may be locally relevant and encourages a faculty community to look beyond the traditional classroom for intellectual and professional growth. This project aligns directly with that goal and moreover may prove to be a model for similar engagement at other small community colleges.One of the tenets of Native Hawaiian philosophy is aloha 'aina (respect for the land). Part of a modern expression of aloha 'aina comes in the form of stewardship of the Earth. In part, the project seeks to demonstrate this stewardship by reducing the emission of gasses responsible for global warming (CO2 and CH4). This project intends to contribute to better devices to capture CO2 and CH4 using a recently proposed class of materials: [N]-carbophenes (CARBS). To determine the effectiveness of CARBS for absorption of CO2 and CH4, the proposer plans to compare CARBS port structures with other proposed materials. In addition to greenhouse gas absorption, the work will seek to determine other physical properties of CARBS so they can be reliably used in devices. Understanding the electronic structure can show how (pristine and functionalized) CARBS will interact with the rest of the device when in operation. Understanding the mechanical stability can help determine what forces can be applied to it without the material breaking. Knowing the thermal stability helps know the temperature range at which a device made with this material can operate. The proposer plans to examine computationally, using at least two complementary methods, the electronic structure, mechanical stability, and thermal stability of CARBS.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.

部落学院和大学方案的一个目标是提高为全国土著学生服务的特定高等教育机构的科学、技术、工程和数学教学和研究能力。扩大这些机构的研究能力扩大了学生在STEM领域追求具有挑战性，有价值的职业生涯的机会，为可能与当地相关的领域提供了研究，并鼓励教师社区超越传统课堂寻求智力和专业成长。这个项目与这一目标直接一致，而且可能被证明是其他小型社区学院类似参与的典范。夏威夷土著哲学的信条之一是aloha 'aina（尊重土地）。 阿罗哈艾纳的现代表达的一部分是以地球管理的形式出现。 在某种程度上，该项目试图通过减少导致全球变暖的气体（二氧化碳和甲烷）的排放来证明这种管理。 该项目旨在使用最近提出的一类材料：[N]-碳酚（CARBS）来促进更好的捕获CO2和CH 4的设备。 为了确定CARBS吸收CO2和CH 4的有效性，提议者计划将CARBS港口结构与其他提议的材料进行比较。 除了温室气体吸收外，这项工作还将寻求确定CARBS的其他物理特性，以便它们能够可靠地用于设备中。 了解电子结构可以显示CARBS在操作时如何（原始和功能化）与设备的其余部分相互作用。 了解机械稳定性可以帮助确定可以对其施加多大的力而不会导致材料断裂。 了解热稳定性有助于了解用这种材料制成的器件可以工作的温度范围。 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。

项目成果

Covalent adsorption of functional groups on N-carbophenes

N-碳烯上官能团的共价吸附

• DOI: 10.1088/2053-1591/ac4c19
• 发表时间: 2022
• 期刊: Materials Research Express
• 影响因子: 2.3
• 作者: Junkermeier, Chad E.;Psofogiannakis, George;Paupitz, Ricardo
• 通讯作者: Paupitz, Ricardo

Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes

• DOI: 10.1016/j.commatsci.2023.112103
• 发表时间: 2023-03-10
• 期刊: COMPUTATIONAL MATERIALS SCIENCE
• 影响因子: 3.3
• 作者: Batista，Gabriel H.;Psofogiannakis，George;Paupitz，Ricardo
• 通讯作者: Paupitz，Ricardo