Design of a metal-organic framework with enhanced back bonding for separation of N2 and CH4
Journal
Journal of the American Chemical Society
Journal Volume
136
Journal Issue
2
Pages
698-704
Date Issued
2014
Author(s)
Lee K.
Isley III W.C.
Dzubak A.L.
Verma P.
Stoneburner S.J.
Lin L.-C.
Howe J.D.
Bloch E.D.
Reed D.A.
Hudson M.R.
Brown C.M.
Long J.R.
Neaton J.B.
Smit B.
Cramer C.J.
Truhlar D.G.
Gagliardi L.
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 possible framework structures, quantum mechanical computations can provide useful guidance in prioritizing the synthesis 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 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. ? 2013 American Chemical Society.
Subjects
Enthalpy of adsorption
Framework structures
Gas separations
Materials design
Metal organic framework
Porous adsorbent
Potential utility
Quantum mechanical computations
Crystalline materials
Gas adsorption
Metals
Methane
Porous materials
Quantum theory
Separation
Adsorbents
metal organic framework
methane
natural gas
nitrogen
article
chemical binding
chemical structure
Type
journal article