Classical density functional theory for methane adsorption in metal‐organic framework materials

Fu, Jia; Tian, Yun; Wu, Jianzhong

doi:10.1002/aic.14877

Title: Classical density functional theory for methane adsorption in metal‐organic framework materials

Journal Article · Thu Jul 02 00:00:00 EDT 2015 · AIChE Journal

DOI:https://doi.org/10.1002/aic.14877· OSTI ID:2000613

Fu, Jia ^[1]; Tian, Yun ^[1]; Wu, Jianzhong ^[1]

Dept. of Chemical and Environmental Engineering University of California Riverside CA 92521

Natural gas is considered as a promising alternative to petroleum as the next generation of primary transportation fuel owing to relatively smaller carbon footprint and lower SO _x /NO _x emissions and to fast developments of shale gas in recent years. Since the volumetric energy density of methane amounts to only about 1% of that of gasoline at ambient conditions, natural gas storage represents one of the key challenges for prevalent deployment of natural gas vehicles. In this work, we present a molecular thermodynamic model potentially useful for high‐throughput screening of nanoporous materials for natural gas storage. We investigate methane adsorption in a large library of metal‐organic frameworks (MOFs) using four versions of classical density functional theory (DFT) and calibrate the theoretical predictions with extensive simulation data for total gas uptake and delivery capacity. In combination with an extended excess entropy scaling method, the classical DFT is also used to predict the self‐diffusion coefficients of the confined gas in several top‐ranked MOFs. The molecular thermodynamic model has been used to identify promising MOF materials and possible variations of operation parameters to meet the Advanced Research Projects Agency‐Energy (ARPA‐E) target set by the U.S. Department of Energy for natural gas storage. © 2015 American Institute of Chemical Engineers AIChE J , 61: 3012–3021, 2015

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Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-06ER46296

OSTI ID:: 2000613

Journal Information:: AIChE Journal, Journal Name: AIChE Journal Vol. 61 Journal Issue: 9; ISSN 0001-1541

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

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