Table 1: Adsorption energies HH
ads (in eV) and lattice constants a (in angstrom)
of the compounds with 2H structure and 2×2 unitcell as shown in Figure 4.
2H-MX2 HH
ads a 2H-MX2 HH
ads a 2H-MX2 HH
ads a
ScS2 -0.072 7.56 ScSe2 0.205 7.88 CoS2 -0.114 6.45
CoSe2 0.425 6.72 RuO2 -0.986 5.83 RuS2 -0.231 6.71
RuSe2 0.389 6.94 RuTe2 0.406 7.4 RhS2 -0.425 6.83
RhSe2 0.075 7.12 RhTe2 0.727 7.57 PdS2 -0.255 7.81
PdSe2 0.22 8.04 ReO2 -0.295 5.6 ReS2 0.897 6.31
ReSe2 1.279 6.9 ReTe2 1.653 7.42 OsS2 -0.35 6.77
OsSe2 0.409 7.03 OsTe2 1.058 7.5 IrS2 -0.384 6.85
IrSe2 0.04 7.11 PtTe2 0.573 7.84 PbO2 -1.778 6.47
ScTe2 0.934 7.26 TiS2 -0.05 6.72 TiSe2 0.436 6.98
TiTe2 0.683 7.49 VO2 -1.173 5.53 VS2 0.216 6.35
VSe2 0.806 6.71 VTe2 1.043 7.2 CrO2 0.259 5.19
CrS2 1.228 6.09 CrSe2 1.564 6.41 CrTe2 1.447 6.95
MnSe2 1.926 6.72 MnTe2 3.009 7.35 FeO2 -1.436 5.44
FeS2 0.347 6.32 FeTe2 1.684 7.15 CoO2 -1.788 5.52
CoTe2 0.77 7.25 NiSe2 -0.348 7.03 NiTe2 0.693 7.44
ZrS2 0.108 7.14 ZrSe2 0.511 7.4 ZrTe2 0.698 7.84
NbS2 -0.038 6.73 NbSe2 0.361 6.94 NbTe2 0.51 7.37
MoO2 1.263 5.65 MoS2 1.681 6.35 MoSe2 1.824 6.66
MoTe2 1.742 7.09 PdTe2 0.421 8.05 HfS2 0.302 7.08
HfSe2 0.643 7.35 HfTe2 0.755 7.82 TaO2 -0.467 5.96
TaS2 0.113 6.72 TaSe2 0.498 6.94 TaTe2 0.487 7.39
IrTe2 0.022 7.6 WO2 1.842 5.68 WS2 1.95 6.36
WSe2 2.033 6.66 WTe2 1.874 7.1 ScO2 -0.829 6.48