View PDF VersionPrevious ArticleNext Article

Open Access Article
This Open Access Article is licensed under a
Creative Commons Attribution 3.0 Unported Licence
DOI: 10.1039/C9SC90145K (Correction) Chem. Sci., 2019, 10, 6736-6736

Correction: Enhancement of CO2 binding and mechanical properties upon diamine functionalization of M2(dobpdc) metal–organic frameworks†

Jung-Hoon Lee ab, Rebecca L. Siegelman cd, Lorenzo Maserati a, Tonatiuh Rangel ab, Brett A. Helms ad, Jeffrey R. Long cde and Jeffrey B. Neaton *abf
aMolecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA. E-mail: jbneaton@lbl.gov
bDepartment of Physics, University of California, Berkeley, California 94720, USA
cDepartment of Chemistry, University of California, Berkeley, California 94720, USA
dMaterials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
eDepartment of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, USA
fKavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720, USA

Received 21st June 2019 , Accepted 21st June 2019

First published on 1st July 2019

Abstract

Correction for ‘Enhancement of CO2 binding and mechanical properties upon diamine functionalization of M2(dobpdc) metal–organic frameworks’ by Jung-Hoon Lee et al., Chem. Sci., 2018, 9, 5197–5206.

Regrettably, in the original manuscript, an error was made in the calculations of the zero-point energy (ZPE) and thermal energy (TE) of gas-phase CO2. After evaluating eqn (9)–(13) in the ESI,† the authors found that the computed ZPE and TE corrections were in error by around 6.4 kJ mol−1 and 1.6 kJ mol−1, respectively. These ZPE and TE contributions alter the predicted CO2 binding enthalpies (HB) in Table 2. Please see below an updated Table 2, which includes the updated values for the ZPE and TE corrections and the CO2 binding enthalpies (HB).
Table 2 A comparison of computed CO2 binding energies (EB) and enthalpies (HB) (in kJ mol−1) in mmen–M2(dobpdc) (M = Mg, Mn, Fe, Co, Zn) with the experimental values at a CO2 loading of 2 mmol g−1.37 Zero-point energy (ZPE) and thermal energy (TE) corrections of ammonium carbamate and mmen are considered. All ZPE and TE values are computed at 298 K
This work Exp
E B ZPE TE H B H B
Mg 74.7 −9.2 2.7 68.1 71
Mn 68.9 −8.6 2.2 62.5 67
Fe 56.2 −8.3 2.3 50.3 58
Co 52.4 −7.7 2.0 46.8 52
Zn 62.4 −7.9 2.8 57.3 57

The conclusions in the original manuscript remain unchanged upon consideration of these modified corrections, and the computed CO2 binding enthalpies still compare quite well with experiments, within 8 kJ mol−1 in the worst case (Fe) but typically better.

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

Footnote

† Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc05217k
This journal is © The Royal Society of Chemistry 2019
Click here to see how this site uses Cookies. View our privacy policy here.