Correction to: A density functional + U assessment of oxygen evolution reaction mechanisms on β-NiOOH (ACS Catalysis (2017) 7:8 (5329-5339) DOI: 10.1021/acscatal.7b00999)

Alexander J. Tkalych, Houlong Zhuang, Emily A. Carter

Research output: Contribution to journalComment/debate

1 Citation (Scopus)

Abstract

The surface area normalization (2A term) was inadvertently neglected in the evaluation of the solvated surface slab energies. The equation appearing in the results section (p. 5333): Einterface = Esolvation - Evacuum + Esurface in which Esurface is the area-normalized surface energy in J/m2, while (Esolvation - Evacuum) was mistakenly evaluated as the solvation energy in eV. Therefore, the equation should be corrected as E = 1/2 (Einterface Esolvation vacuum) surface where (Esolvation - Evacuum) is in J and 2A is in m2. This error consequently renders the data in Table 1 concerning surface energies in water (column 3) incorrect.

Original languageEnglish (US)
Number of pages1
JournalACS Catalysis
Volume8
Issue number7
DOIs
StatePublished - Jul 6 2018

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Functional assessment
Catalysis
Oxygen
Interfacial energy
Solvation
Vacuum
Water

ASJC Scopus subject areas

  • Catalysis

Cite this

@article{eb7c0e67883246d291a3c3b88b146616,
title = "Correction to: A density functional + U assessment of oxygen evolution reaction mechanisms on β-NiOOH (ACS Catalysis (2017) 7:8 (5329-5339) DOI: 10.1021/acscatal.7b00999)",
abstract = "The surface area normalization (2A term) was inadvertently neglected in the evaluation of the solvated surface slab energies. The equation appearing in the results section (p. 5333): Einterface = Esolvation - Evacuum + Esurface in which Esurface is the area-normalized surface energy in J/m2, while (Esolvation - Evacuum) was mistakenly evaluated as the solvation energy in eV. Therefore, the equation should be corrected as E = 1/2 (Einterface Esolvation vacuum) surface where (Esolvation - Evacuum) is in J and 2A is in m2. This error consequently renders the data in Table 1 concerning surface energies in water (column 3) incorrect.",
author = "Tkalych, {Alexander J.} and Houlong Zhuang and Carter, {Emily A.}",
year = "2018",
month = "7",
day = "6",
doi = "10.1021/acscatal.8b01775",
language = "English (US)",
volume = "8",
journal = "ACS Catalysis",
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publisher = "American Chemical Society",
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TY - JOUR

T1 - Correction to

T2 - A density functional + U assessment of oxygen evolution reaction mechanisms on β-NiOOH (ACS Catalysis (2017) 7:8 (5329-5339) DOI: 10.1021/acscatal.7b00999)

AU - Tkalych, Alexander J.

AU - Zhuang, Houlong

AU - Carter, Emily A.

PY - 2018/7/6

Y1 - 2018/7/6

N2 - The surface area normalization (2A term) was inadvertently neglected in the evaluation of the solvated surface slab energies. The equation appearing in the results section (p. 5333): Einterface = Esolvation - Evacuum + Esurface in which Esurface is the area-normalized surface energy in J/m2, while (Esolvation - Evacuum) was mistakenly evaluated as the solvation energy in eV. Therefore, the equation should be corrected as E = 1/2 (Einterface Esolvation vacuum) surface where (Esolvation - Evacuum) is in J and 2A is in m2. This error consequently renders the data in Table 1 concerning surface energies in water (column 3) incorrect.

AB - The surface area normalization (2A term) was inadvertently neglected in the evaluation of the solvated surface slab energies. The equation appearing in the results section (p. 5333): Einterface = Esolvation - Evacuum + Esurface in which Esurface is the area-normalized surface energy in J/m2, while (Esolvation - Evacuum) was mistakenly evaluated as the solvation energy in eV. Therefore, the equation should be corrected as E = 1/2 (Einterface Esolvation vacuum) surface where (Esolvation - Evacuum) is in J and 2A is in m2. This error consequently renders the data in Table 1 concerning surface energies in water (column 3) incorrect.

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U2 - 10.1021/acscatal.8b01775

DO - 10.1021/acscatal.8b01775

M3 - Comment/debate

AN - SCOPUS:85049730345

VL - 8

JO - ACS Catalysis

JF - ACS Catalysis

SN - 2155-5435

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ER -