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

University Of Hawaii, Honolulu

Investigators

Abstract

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.