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Experimental and Theoretical Studies of Gas Adsorption in Cu₃(BTC)₂: An Effective Activation Procedure

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Jinchen Liu,^† Jeffrey T. Culp,^‡ Sittichai Natesakhawat,^§ Bradley C. Bockrath,^§ Brian Zande, S. G. Sankar, Giovanni Garberoglio, and J. Karl Johnson*^†^§

Department of Chemical Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, Parsons Project Services, Incorporated, Post Office Box 618, South Park, Pennsylvania 15129, National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, Advanced Materials Corporation, Pittsburgh, Pennsylvania 15220, and Dipartimento di Fisica dell' Universit di Trento, 38100 Italy

J. Phys. Chem. C, 2007, 111 (26), pp 9305–9313

DOI: 10.1021/jp071449i

Publication Date (Web): June 12, 2007

Abstract

We have improved the activation process for CuBTC [Cu₃(BTC)₂, BTC = 1,3,5-benzenetricarboxylate] by extracting the N,N-dimethylformamide-solvated crystals with methanol; we identify material activated in this way as CuBTC−MeOH. This improvement allowed the activation to be performed at a much lower temperature, thus greatly mitigating the danger of reducing the copper ions. A review of the literature for H₂ adsorption in CuBTC shows that the preparation and activation process has a significant impact on the adsorption capacity, surface area, and pore volume. CuBTC−MeOH exhibits a larger pore volume and H₂ adsorption amount than any previously reported results for CuBTC. We have performed atomically detailed modeling to complement experimentally measured isotherms. Quantum effects for hydrogen adsorption in CuBTC were found to be important at 77 K. Simulations that include quantum effects are in good agreement with the experimentally measured capacity for H₂ at 77 K and high pressure. However, simulations underpredict the amount adsorbed at low pressures. We have compared the adsorption isotherms from simulations with experiments for H₂ adsorption at 77, 87, 175, and 298 K; nitrogen adsorption at 253 and 298 K; and argon adsorption at 298 and 356 K. Reasonable agreement was obtained in all cases.

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History

Published In Issue July 05, 2007
Received February 20, 2007
Revised April 28, 2007

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Article

Experimental and Theoretical Studies of Gas Adsorption in Cu₃(BTC)₂: An Effective Activation Procedure