J. Phys. Chem. B, Vol. 110, No. 51, 2006 26507
2006 Volume 110B M. Du1 rr,* S. Rosselli, A. Yasuda, and G. Nelles: BandGap Engineering of Metal Oxides for Dye-Sensitized Solar Cells Page 21899. A typographical error was introduced to the corresponding author’s e-mail address. The correct e-mail address is
[email protected]. 10.1021/jp068105x Published on Web 11/22/2006
2006 Volume 110B Sanyue Wang, Qingyuan Yang, and Chongli Zhong*: Molecular Simulation Study of Separation of CO2 from Alkanes Using Metal-Organic Frameworks 10.1021/jp064376w. The original paper was published ASAP on 9/19/2006 but will not appear in a print issue for the following reason. In our simulations of selectivity of CO2 from CO2+CH4 binary mixture, the force field parameters for CH4 were refined by fitting the experimental data of CH4 adsorption in Mn-MOF (Dybtsev et al., J. Am. Chem. Soc. 2004, 126, 32). However, the authors of the experimental work claimed that the extremely low uptake of CH4 in Mn-MOF was caused by the sieving effect that excluded CH4 (Dybtsev et al., J. Am. Chem. Soc. 2004, 126, 32). If this is true, our method for obtaining the force field parameters for CH4 is meaningless, and thus the predicted selectivity is not credible and also is meaningless. However, it is difficult for us to understand why the window (0.45 nm) can let CO2 (kinetic diameter 0.33 nm) pass while screen Ar and CH4 (kinetic diameters 0.34 and 0.38 nm, respectively). On the other hand, J. K. Johnson et al. (J. Phys. Chem. B 2005, 109, 13094) found much higher CH4 uptake in Mn-MOF using standard force fields. They had calculated zero-coverage diffusivity of CH4 in Mn-MOF and found it was similar in magnitude to the diffusivity of CH4 in silicalite (MFI), and concluded that slow diffusion of CH4 into Mn-MOF was not likely to be a cause for the low uptake (J. Phys. Chem. B 2005, 109, 13094). Based on the above considerations, we could not get a definite conclusion on the reason of the extremely low uptake of CH4 in Mn-MOF measured by of Dybtsev et al. As a result, our simulations concerning CO2 selectivity from CO2+CH4 mixture in Mn-MOF may not be reliable. 10.1021/jp068101s Published on Web 12/09/2006
