18072 J. Phys. Chem. B, Vol. 110, No. 36, 2006
ADDITIONS AND CORRECTIONS 2006, Volume 110B Ilina Urukova, Johannes Vorholz, and Gerd Maurer*: Correction to “Solubility of CO2, CO, and H2 in the Ionic Liquid [bmim][PF6] from Monte Carlo Simulations” Unfortunately, an error has occurred in the conversion of the composition of the liquid phase from mole fraction scale to molality scale. As a consequence, the reported values for the liquid-phase molality of carbon dioxide, carbon monoxide, and hydrogen are not correct. The results for the molality of the dissolved gas and its statistical uncertainty given in columns 3 and 4 of Tables 4, 6, 7, and 8 have to be multiplied by a factor two in order to get the correct numbers. Vice versa, the simulation results for Henry’s constant of carbon dioxide in [bmim][PF6] given in column 3 of Table 5 have to be divided by two. After these corrections, the reported good agreement between simulation results and experimental gas solubility data no longer holds. The corrected simulation results for Henry’s constant of CO2 in [bmim][PF6] agree with the published simulation results of Shah and Maginn (cf. ref 32 of the original paper). 10.1021/jp064806i Published on Web 08/18/2006
2006 Volume 110B Ian J. Drake, Yihua Zhang, Mary K. Gilles, C. N. Teris Liu, Ponnusamy Nachimuthu, Rupert C. C. Perera, Hisanobu Wakita, and Alexis T. Bell*: An In Situ Al K-Edge XAS Investigation of the Local Environment of H+- and Cu+Exchanged USY and ZSM-5 Zeolites Page 11672. The published version of this paper contains an incorrect version of Table 3. The correct version of this table is presented below. TABLE 3: Fraction of Octahedral Al in H-ZSM-5 Determined on the Basis of Average Coordination Numbers Obtained from Fitting EXAFS Dataa temperature (K) 298 348 393 443 493 513 573
CNb 4.67 4.62 (0.05) 4.3 (0.06) 4.22 (0.12) 4.00 (0.14) 3.93 (0.17) 3.82 (0.22)
Xoctc 0.33d 0.31 (0.03) 0.15 (0.03) 0.11 (0.06) 0.00 (0.07) -0.03 (0.08) -0.09 (0.11)
RAl-O (Å)e 1.695 1.700 1.694 1.691 1.683 1.681 1.671
a All spectra fit in R-space using identical transform parameters. Free variable in fit, CN, σ2, ∆r, ∆E0. σ2 found to be 0.001 Å2 in fit for NH4-ZSM-5. This value was fixed for all temperatures. Fitting value of ∆E0 was -9(7) eV. b Fitted coordination number (CN). CN ) 6Xoct + 4Xtet. Estimated errors in CN are positive in direction only and their values are shown in parentheses. c Estimated errors in Xoct are positive in direction only (directly correlated to CN error) and their values are shown in parentheses. Errors determined by setting upper limit on σ2 at each temperature using the Debye model. Procedure explained in text. d 27Al MASNMR results suggest 13% octahedral. e Fitting error on Al-O bond lengths is (0.04 Å.
10.1021/jp068083e Published on Web 08/23/2006
