Table 2: Adsorption energies HH
ads (in eV) and lattice constants a (in angstrom)
of the compounds with 1T structure and 2×2 unitcell as shown in Figure 4.
1T-MX2 HH
ads a 1T-MX2 HH
ads a 1T-MX2 HH
ads a
CoS2 -0.008 6.41 CoSe2 0.486 6.71 CoTe2 0.647 7.26
CrO2 -1.462 5.85 FeO2 -1.196 5.65 FeS2 0.354 6.39
FeSe2 0.54 6.76 FeTe2 0.601 7.28 GeO2 1.561 5.82
GeS2 0.487 6.87 GeSe2 0.26 7.26 HfO2 2.104 6.46
HfS2 1.179 7.3 HfSe2 1.41 7.53 HfTe2 1.318 7.97
IrO2 -0.59 6.33 IrS2 -0.137 7.12 IrSe2 0.714 7.43
IrTe2 0.662 7.78 MnO2 -0.173 5.81 MnSe2 1.042 6.97
MnTe2 2.882 7.48 MoO2 -0.424 5.83 MoS2 0.096 6.34
MoSe2 0.643 6.58 MoTe2 0.909 6.98 NbS2 0.376 6.79
NbSe2 0.714 6.96 NbTe2 0.47 7.29 NiO2 -0.686 5.71
NiS2 0.447 6.74 NiSe2 0.756 7.09 NiTe2 0.994 7.56
OsO2 0.115 6.23 OsS2 0.999 6.97 OsTe2 1.223 7.72
PbO2 -1.017 6.84 PbSe2 -0.127 8.02 PdO2 -0.515 6.23
PdS2 0.37 7.1 PdSe2 0.813 7.46 PdTe2 0.659 8.05
PtO2 0.242 6.35 PtS2 0.839 7.14 PtSe2 1.009 7.49
PtTe2 0.966 8.03 ReO2 0.997 5.63 ReS2 1.485 6.16
ReSe2 1.593 6.33 ReTe2 1.531 6.81 RhO2 -1.285 6.23
RhS2 -0.151 7.01 RhSe2 0.406 7.18 RhTe2 0.607 7.59
RuO2 -0.563 6.17 RuS2 0.509 6.78 RuSe2 0.862 6.92
RuTe2 0.731 7.54 ScO2 -2.259 6.49 ScS2 -0.926 7.48
ScSe2 -0.338 7.71 ScTe2 0.57 7.64 SnO2 0.437 6.51
SnS2 0.877 7.39 SnSe2 0.778 7.72 SnTe2 0.44 8.24
TaO2 0.893 6.14 TaS2 1.041 6.8 TaSe2 0.794 6.99
TaTe2 0.327 7.36 TiO2 0.218 6.02 TiS2 0.402 6.89
TiSe2 0.901 7.08 TiTe2 1.083 7.51 VO2 -0.857 5.82
VS2 0.522 6.35 VSe2 0.69 6.74 VTe2 0.52 7.21
WO2 -0.58 5.83 WS2 0.233 6.39 WSe2 0.789 6.62
WTe2 0.79 7.0 ZrO2 1.706 6.49 ZrS2 0.941 7.35
ZrSe2 1.19 7.58 ZrTe2 1.187 7.96 CoO2 -1.55 5.68
PbS2 -0.111 7.68 CrTe2 0.639 7.36 MnS2 0.469 6.75
CrS2 -0.089 6.67 CrSe2 0.41 6.87 OsSe2 1.149 7.19