Thermoelectric Properties of 2D Ni3(HITP)2 and 3D Cu3(BTC)2 MOFs: First-Principles Studies

He, Yuping; Talin, A. Alec; Allendorf, Mark D.

doi:10.1149/08005.0047ecst

Title: Thermoelectric Properties of 2D Ni₃(HITP)₂ and 3D Cu₃(BTC)₂ MOFs: First-Principles Studies

Abstract

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:

^[1]; Talin, A. Alec ^[1]; Allendorf, Mark D. ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Publication Date:: Tue Aug 08 00:00:00 EDT 2017

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1411611

Report Number(s):: SAND-2017-7731J
Journal ID: ISSN 1938-6737; 655683

Grant/Contract Number:: AC04-94AL85000; NA0003525

Resource 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

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    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., 2017. 
Web.  doi:10.1149/08005.0047ecst.

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                    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.  https://doi.org/10.1149/08005.0047ecst

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                    He, Yuping, Talin, A. Alec, and Allendorf, Mark D. Tue .  
"Thermoelectric Properties of 2D Ni3(HITP)2 and 3D Cu3(BTC)2 MOFs: First-Principles Studies".  United States.  https://doi.org/10.1149/08005.0047ecst.  https://www.osti.gov/servlets/purl/1411611.

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@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         = {Tue Aug 08 00:00:00 EDT 2017},

  month        = {Tue Aug 08 00:00:00 EDT 2017}

}

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Works referencing / citing this record:

A Highly Conductive MOF of Graphene Analogue Ni ₃ (HITP) ₂ as a Sulfur Host for High‐Performance Lithium–Sulfur Batteries
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DOI: 10.1007/s11664-019-07779-2

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Jain, Deepak; Chaube, Suryanaman; Khullar, Prerna
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DOI: 10.1039/c9cp03240a

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Title: Thermoelectric Properties of 2D Ni3(HITP)2 and 3D Cu3(BTC)2 MOFs: First-Principles Studies

Abstract

Citation Formats

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