Erratum: CO2 Adsorption on Ti3O6 -: A Novel Carbonate Binding Motif (J. Phys. Chem. C (2019) 123:13 (8439-8446) (DOI: 10.1021/acs.jpcc.8b10724))

Sreekanta Debnath, Xiaowei Song, Matias R. Fagiani, Marissa L. Weichman, Min Gao, Satoshi Maeda, Tetsuya Taketsugu, Wieland Schöllkopf, Andrey Lyalin, Daniel M. Neumark, Knut R. Asmis

Research output: Contribution to journalComment/debate

1 Scopus citations

Abstract

The published article contained erroneous CCSD(T) electronic energies. This concerns all CCSD(T) energies mentioned in the article, including values in Figure 3 and Table 2 as well as Figure S4 and Tables S2 and S3 of the Supporting Information. In addition, the calculated spectra of 1e and 1f were incorrectly labeled in Figure S2. Corrected Table 2 and Figure 3 are presented here, and the corrected Supporting Information figures and tables are deposited. These corrections do not affect the main conclusions drawn in the paper. Page 8442, second paragraph (left column): ."Note that the physisorbed complexes (1e, 1f) are predicted to lie even higher in energy when the CCSD(T) energies are considered (see Table 2)." are predicted to lie lower in energy when the CCSD(T) energies are considered (see Table 2). Page 8442, second paragraph (left column): "However, when the CCSD(T) energies are considered, structures 1a and 1b are nearly isoenergetic, with 1b predicted only +0.3 kJ/mol higher in energy. Moreover, when the harmonic vibrational ZPEs from DFT are combined with the CCSD(T) electronic energies, the energetic ordering is reversed and 1b is indeed slightly favored by 0.8 kJ/mol." Corrected: "However, when the CCSD(T) energies are considered, the energy difference between structures 1a and b is reduced from 18 kJ/mol (ΔE0,DFT) to 16 kJ/mol (ΔE0,CCSD(T))." Page 8442, first paragraph (right column): "We determined the optimized geometry of the neutral analogue of 1a and find that it lies 20 kJ/mol above the 1d analogue using DFT (see Table S1). However, when the CCSD(T) energies are considered, the order is reversed; the 1a analogue is predicted 11 kJ/mol below the 1d analogue and thus is likely the ground state structure of neutral [Ti3O6 (CO2)]." Corrected: "We determined the optimized geometry of the neutral analogue of 1a and find that it lies 20 kJ/mol above the 1d analogue using DFT (see Table S2). When the CCSD(T) energies are considered, the order is confirmed; the 1a analogue is predicted 32 kJ/mol above the 1d analogue."

Original languageEnglish (US)
Pages (from-to)6952-6953
Number of pages2
JournalJournal of Physical Chemistry C
Volume124
Issue number12
DOIs
StatePublished - Mar 26 2020

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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