Correction: Theoretical studies on the mechanism of oxygen reduction reaction on clean and O-substituted Ta₃N₅(100) surfaces

Abstract

Correction for ‘Theoretical studies on the mechanism of oxygen reduction reaction on clean and O-substituted Ta₃N₅(100) surfaces’ by Eriko Watanabe et al., Catal. Sci. Technol., 2015, DOI: 10.1039/c5cy00088b.

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The authors apologise for a mistake in the layout of Table 1. The corrected Table 1 is presented below.

Table 1 (a) Calculated adsorption energy for Pauling-type or Griffiths-type O₂ adsorption. The ‘site’ column shows the positions of O₂ adsorption shown in Fig. 1(d). The middle column, ‘style’, shows adsorption type; G means Griffiths-type structure and P means Pauling-type structure. (b) Calculated adsorption energy for Yeager-type structure together with the adsorbed Ta–Ta length in the middle column

(a)
Clean surface
Site	Style	E ad (eV)
A	G	0.00
B	G	−0.04
O1-substituted surface
Site	Style	E ad (eV)
A	G	−0.99
B	P	−0.55
C	P	−0.55
E	G	−0.95
F	G	−1.02
O2-substituted surface
Site	Style	E ad (eV)
A	G	−1.83
B	P	−0.82
C	P	−0.71
D	G	−1.71
E	G	−1.55
F	G	−1.67

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(b)
Clean surface
Site	d Ta–Ta (Å)	E ad (eV)
A–B	4.06	0.00
A–C	4.03	−0.04
B–D	3.38	−0.06
C–D	3.19	0.05
O1-substituted surface
Site	d Ta–Ta (Å)	E ad (eV)
B–D	3.56	−0.85
C–D	3.37	−0.71
D–E	4.04	−0.54
D–F	3.95	−0.63
E–F	4.04	−0.67
A–E	3.38	−0.87
A–B	4.04	−0.66
A–C	4.07	−0.55
B–F	3.27	−0.93
B–C	4.20	−0.54
C–E	3.31	−0.82
O2-substituted surface
Site	d Ta–Ta (Å)	E ad (eV)
B–D	3.64	−2.00
C–D	3.35	−1.71
D–E	4.00	−0.69
D–F	3.89	−0.70
E–F	4.03	−1.06
A–E	3.34	−1.35
A–B	3.99	−0.52
A–C	4.06	−0.56
B–F	3.23	−1.43
B–C	4.17	−1.03
C–E	3.36	−1.48
A–F	3.32	−1.58

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

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