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Title: Thermoelectric Properties of 2D Ni 3(HITP) 2 and 3D Cu 3(BTC) 2 MOFs: First-Principles Studies

Metal organic frameworks (MOFs) have recently attracted great attentions for the thermoelectric (TE) applications, owing to their intrinsic low thermal conductivity, but their TE efficiencies are still low due to the poor electronic transport properties. Here, various synthetic strategies have been designed to optimize the electronic properties of MOFs. Using a series of first principle calculations and band theory, we explore the effect of structural topology and redox matching between the metal and coordinated atoms on the TE transport properties. In conclusion, the presented results provide a fundamental guidance for optimizing electronic charge transport of existing MOFs, and for designing yet to be discovered conductive MOFs for thermoelectric applications.
Authors:
ORCiD logo [1] ;  [1] ;  [2]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Report Number(s):
SAND-2017-7731J
Journal ID: ISSN 1938-6737; 655683
Grant/Contract Number:
AC04-94AL85000; NA0003525
Type:
Accepted Manuscript
Journal Name:
ECS Transactions (Online)
Additional Journal Information:
Journal Name: ECS Transactions (Online); Journal Volume: 80; Journal Issue: 5; Journal ID: ISSN 1938-6737
Publisher:
Electrochemical Society
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1411611

He, Yuping, Talin, A. Alec, and Allendorf, Mark D.. Thermoelectric Properties of 2D Ni3(HITP)2 and 3D Cu3(BTC)2 MOFs: First-Principles Studies. United States: N. p., Web. doi:10.1149/08005.0047ecst.
He, Yuping, Talin, A. Alec, & Allendorf, Mark D.. Thermoelectric Properties of 2D Ni3(HITP)2 and 3D Cu3(BTC)2 MOFs: First-Principles Studies. United States. doi:10.1149/08005.0047ecst.
He, Yuping, Talin, A. Alec, and Allendorf, Mark D.. 2017. "Thermoelectric Properties of 2D Ni3(HITP)2 and 3D Cu3(BTC)2 MOFs: First-Principles Studies". United States. doi:10.1149/08005.0047ecst. https://www.osti.gov/servlets/purl/1411611.
@article{osti_1411611,
title = {Thermoelectric Properties of 2D Ni3(HITP)2 and 3D Cu3(BTC)2 MOFs: First-Principles Studies},
author = {He, Yuping and Talin, A. Alec and Allendorf, Mark D.},
abstractNote = {Metal organic frameworks (MOFs) have recently attracted great attentions for the thermoelectric (TE) applications, owing to their intrinsic low thermal conductivity, but their TE efficiencies are still low due to the poor electronic transport properties. Here, various synthetic strategies have been designed to optimize the electronic properties of MOFs. Using a series of first principle calculations and band theory, we explore the effect of structural topology and redox matching between the metal and coordinated atoms on the TE transport properties. In conclusion, the presented results provide a fundamental guidance for optimizing electronic charge transport of existing MOFs, and for designing yet to be discovered conductive MOFs for thermoelectric applications.},
doi = {10.1149/08005.0047ecst},
journal = {ECS Transactions (Online)},
number = 5,
volume = 80,
place = {United States},
year = {2017},
month = {8}
}