Public Abstract

DE-SC0024156: Forecasting Thermoelectric Performance in 2D Metal-Organic Frameworks Through Ab Initio Atomistic Modeling

Award Status: Active

Institution: University of Wyoming, Laramie, WY
UEI: FDR5YF2K32X5
DUNS: 069690956

Most Recent Award Date: 05/28/2024
Number of Support Periods: 2
PM: Kortan, Ahmet Refik

Current Budget Period: 07/01/2024 - 06/30/2025
Current Project Period: 07/01/2023 - 06/30/2028
PI: de Sousa Oliveira, Laura

Supplement Budget Period: N/A

Public Abstract

Forecasting Thermoelectric Performance in 2D Metal-Organic Frameworks Through Ab Initio Atomistic Modeling Dr. Laura de Sousa Oliveira, Assistant Professor Chemistry Department University of Wyoming Laramie, WY 82071 Thermoelectrics are a class of materials and devices that convert a temperature difference into electricity (i.e., generate electricity), and vice-versa. To realize maximum efficiency, thermoelectrics must be excellent electrical conductors but poor thermal conductors, two properties that are interconnected and difficult to disentangle. Metal–organic frameworks (MOFs) are highly porous coordination networks with exceptionally large surface area and modularity. Through different combinations of property-correlated building blocks and topology, MOFs can be tailored to myriad applications such as gas storage, sensing, catalysis, and energy storage. Due to their porosity MOFs have extremely low thermal conductivities, a principal requirement for thermoelectric applications. By the same token, however, in addition to being thermal insulators, MOFs tend to be electrical insulators as well and applications requiring electrical conductivity, such as thermoelectrics, have thus been largely overlooked. Devices have become increasingly more efficient, requiring much less power to function, and other properties, such as flexibility and added functionality (for which MOFs are ideal candidates), have become increasingly important to consider in thermoelectric devices, in addition to efficiency. The objective of this research is to develop the fundamental knowledge to predict how molecular structure controls electrical (and to a lesser extent thermal) conductivity in MOFs to inform the rational design of thermoelectric MOFs. The insight gained from the work proposed will help guide the development of smart materials (e.g., wearable devices, biomedical implants, portable electronics) and give rise to novel applications and devices (e.g., heat powered sensors or catalysts). This research was selected for funding by the Office of Basic Energy Sciences and the DOE Established Program to Stimulate Competitive Research. _____________________________________________________________________________________

Forecasting Thermoelectric Performance in 2D Metal-Organic Frameworks Through Ab Initio Atomistic Modeling

Dr. Laura de Sousa Oliveira, Assistant Professor

Chemistry Department

University of Wyoming

Laramie, WY 82071

Thermoelectrics are a class of materials and devices that convert a temperature difference into electricity (i.e., generate electricity), and vice-versa. To realize maximum efficiency, thermoelectrics must be excellent electrical conductors but poor thermal conductors, two properties that are interconnected and difficult to disentangle. Metal–organic frameworks (MOFs) are highly porous coordination networks with exceptionally large surface area and modularity. Through different combinations of property-correlated building blocks and topology, MOFs can be tailored to myriad applications such as gas storage, sensing, catalysis, and energy storage. Due to their porosity MOFs have extremely low thermal conductivities, a principal requirement for thermoelectric applications. By the same token, however, in addition to being thermal insulators, MOFs tend to be electrical insulators as well and applications requiring electrical conductivity, such as thermoelectrics, have thus been largely overlooked. Devices have become increasingly more efficient, requiring much less power to function, and other properties, such as flexibility and added functionality (for which MOFs are ideal candidates), have become increasingly important to consider in thermoelectric devices, in addition to efficiency. The objective of this research is to develop the fundamental knowledge to predict how molecular structure controls electrical (and to a lesser extent thermal) conductivity in MOFs to inform the rational design of thermoelectric MOFs. The insight gained from the work proposed will help guide the development of smart materials (e.g., wearable devices, biomedical implants, portable electronics) and give rise to novel applications and devices (e.g., heat powered sensors or catalysts).

This research was selected for funding by the Office of Basic Energy Sciences and

the DOE Established Program to Stimulate Competitive Research.

_____________________________________________________________________________________