Addition/Correction
pubs.acs.org/JPCL
Correction to “Two-Dimensional Metal Dichalcogenides and Oxides
for Hydrogen Evolution: A Computational Screening Approach”
Mohnish Pandey, Aleksandra Vojvodic, Kristian S. Thygesen, and Karsten W. Jacobsen*
J. Phys. Chem. Lett. 2015, 6(9), 1577−1585. DOI: 10.1021/acs.jpclett.5b00353
The estimation of the correction to the calculated hydrogen
adsorption energy to obtain the free energy of adsorption
is wrong. We state in the present version of the manuscript
(pg 1578 column 2) that the zero-point correction for the
adsorbed hydrogen is 0.39 eV and that for the H2 molecule
is 0.54 eV. The correct values should be 0.20 and 0.27 eV.
This means that the correction to the energy becomes 0.26 eV
instead of the quoted 0.32 eV. The conclusions of the Letter are
essentially unchanged because the error is smaller than the
calculated error bars on the individual calculated heats of
formation and much smaller than the energy window of 0.5 eV
used for identifying good HER candidates. Furthermore, the
estimated correction is just an estimate based on a single system
(MoS2) and can be expected to have some variation from system
to system that is not taken into account. However, because of the
change in the correction term Figure 6 and the last column of
Table 3 change in detail. The changes are fairly small, but because
the probability factor P is used for ordering, some of the systems
are swapped in Figure 6 and Table 3. We have included the
figure and table the way they would look if a correction value of
0.26 eV is used instead.
Figure 6.
Table 3
2 H-MX2 ΔH ΔHhull
a δHhull ΔHexpt. ref 1 ΔH2H/1T P(|Δ G| ≤ 0.5)
RuS2 −0.31 −0.70 0.39 −0.71 no −0.01 1.00
NiSe2 −0.21 −0.34 0.13 −0.38 no 0.17 1.00
OsS2 0.34 −0.60 0.94 NA no −0.01 1.00
ReO2 −0.91 −1.42 0.51 −1.52 no 0.05 1.00
TaO2 −2.58 −3.00 0.42 NA no −0.07 1.00
PdS2 0.01 −0.31 0.32 −0.28 yes 0.17 1.00
NbS2 −1.21 −1.20 −0.01 NA yes −0.04 1.00
RhS2 −0.11 −0.48 0.37 NA no 0.07 0.99
ScS2 −1.46 −1.46 0.00 NA no −0.06 0.99
TiS2 −1.23 −1.37 0.14 −1.41 yes 0.15 0.98
TaTe2 −0.32 −0.45 0.13 NA yes 0.00 0.96
TaS2 −1.24 −1.22 −0.02 −1.22 yes −0.02 0.93
IrS2 −0.11 −0.48 0.37 −0.46 no 0.22 0.92
RhSe2 −0.17 −0.45 0.28 NA no 0.07 0.92
ZrS2 −1.55 −1.73 0.18 −1.99 yes 0.19 0.91
© 2015 American Chemical Society 2669 DOI: 10.1021/acs.jpclett.5b01299
J. Phys. Chem. Lett. 2015, 6, 2669−2670