Design of a Metal-Organic Framework with Enhanced Back Bonding for the Separation of N2 and CH4

Published

January 15, 2014

Author(s)

Kyuho Lee, III Isley, Allison L. Dzubak, Pragya Verma, Samuel J. Stoneburner, Li-Chiang Lin, Joshua D. Howe, Eric D. Bloch, Douglas A. Reed, Matthew Ross Hudson, Craig Brown, Jeffrey R. Long, Jeffrey Neaton, Berend Smit, Christopher J. Cramer, Donald G. Truhlar, Laura Gagliardi

Abstract

Gas separations with porous materials are economically important and provide a unique challenge to fundamental materials design, as adsorbent properties can be altered to achieve selective gas adsorption. Metal-organic frameworks represent a rapidly expanding new class of porous adsorbents with a large range of possibilities for designing materials with desired functionalities. Given the large number of possibilities for designing materials with desired functionalities. Given the large number of possible framework structures, one hopes that quantum mechanical computations can guide the syntheses of the most useful materials for a given application. Here, we show that such calculations can predict a new metal-organic framework of potential utility for the separation of dinitrogen from methane, a particularly challenging separation of critical value for utilizing natural gas. An open V(II) site incorporated into a metal-organic framework can provide a material with a considerably higher enthalpy of adsorption for dinitrogen than for methane, based on strong selective back bonding with the former but not the latter.

Citation

Journal of American Chemical Society

Volume

136

Pub Type

Journals

Download Paper

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Keywords

Gas separations, porous materials, Metal-organic frameworks, quantum mechanical computations, powder neutron diffraction

Citation

Lee, K. , Isley, I. , Dzubak, A. , Verma, P. , Stoneburner, S. , Lin, L. , Howe, J. , Bloch, E. , Reed, D. , Hudson, M. , Brown, C. , Long, J. , Neaton, J. , Smit, B. , Cramer, C. , Truhlar, D. and Gagliardi, L. (2014), Design of a Metal-Organic Framework with Enhanced Back Bonding for the Separation of N₂ and CH₄, Journal of American Chemical Society, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=914670 (Accessed September 11, 2024)