Table 5. CO2/H2 mixture adsorption performance of MXene structures at VTSA conditions.

MXene CO2/H2 Selectivity %R APS
0.1 bar 250°C VTSA VTSA
(CrV)3C2 2.09 98.34 0.089
(Mo0.66Y0.33)2CO2 2.09 97.78 0.031
(TiV)3C2 2.05 98.46 0.109
(TiV)C(OH)2 2.42 97.38 0.033
(TiV)CF2 1.82 97.68 0.042
(TiV)CO2 1.89 97.75 0.042
(W0.66Y0.33)2CO2 3.71 99.53 0.528
Cr2C 1.61 97.27 0.032
Cr2C(OH)2 2.38 98.37 0.085
Cr2CBr2 4.97 99.24 1.248
Cr2CCl2 4.18 98.96 0.670
Cr2CF2 1.67 97.36 0.023
Cr2CFCl 2.11 97.97 0.060
Cr2CH2 1.37 97.06 0.016
Cr2CO2 2.33 98.15 0.070
Cr2CS2 7.83 99.54 11.419
Cr2HfCN 2.49 98.34 0.070
Cr2HfCNO2 3.67 98.93 0.204
Cr2MoCN 2.74 98.43 0.126
Cr2MoCNO2 3.84 98.90 0.290
Cr2N 1.38 96.79 0.015
Cr2N(OH)2 2.23 98.31 0.071
Cr2Nb2C3 2.32 98.13 0.053
Cr2NbCN 2.72 98.47 0.140
Cr2NbCNO2 3.98 98.91 0.314
Cr2NF2 1.50 97.31 0.017
Cr2NH2 1.51 97.24 0.017
Cr2NO2 1.72 97.71 0.032
Cr2Ta2C3 2.06 98.09 0.000
Cr2TaC2 1.72 97.08 0.000
Cr2TaCN 2.59 98.44 0.001
Cr2TaCNO2 3.80 98.89 0.004
Cr2Ti2C3 2.35 98.31 0.091
Cr2TiC2 1.72 97.57 0.027
Cr2TiC2(OH)2 4.01 99.33 0.656
Cr2TiC2F2 3.64 98.86 0.317
Cr2TiC2O2 3.73 98.88 0.312
Cr2TiCN 2.94 98.58 0.197
Cr2TiCNO2 3.91 98.95 0.416
Cr2V2C3 2.49 98.28 0.094
Cr2VC2 1.74 97.43 0.026
Cr2VCN 2.86 98.61 0.213
Cr2VCNO2 3.91 98.96 0.396
Cr2ZrCN 2.52 98.33 0.106
Cr2ZrCNO2 3.96 99.19 0.597
Cr3C2 1.82 97.83 0.042
Cr3C2(OH)2 2.84 99.15 0.192
Cr3C2F2 2.00 98.23 0.037
Cr3C2H2 2.17 98.37 0.060
Cr3C2O2 2.54 99.72 2.309
Cr3CN 2.75 98.62 0.189
Cr3CNO2 4.14 99.05 0.519
Cr3N2 1.58 97.24 0.015
Cr3N2(OH)2 5.69 97.22 0.099
Cr3N2H2 5.69 97.30 0.073
Cr3N2O2 2.45 98.32 0.101
Cr4C3 2.95 98.47 0.040
Cr4C3(OH)2 1.94 98.10 0.100
Cr4C3F2 2.87 97.56 0.024
Cr4C3H2 2.20 98.13 0.035
Cr4C3O2 2.58 98.27 0.054
Cr4N3 1.54 97.17 0.015
Cr4N3(OH)2 2.65 98.63 0.069
Cr4N3F2 1.77 97.75 0.017
Cr4N3H2 1.96 97.83 0.022
Cr4N3O2 2.13 98.04 0.030
CrMoCF2 1.73 97.64 0.026
CrWCF2 1.94 97.67 0.022
Hf2C 1.62 97.11 0.012
Hf2C(OH)2 2.22 98.49 0.031
Hf2CF2 1.69 97.62 0.012
Hf2CF2  -(model2) 1.75 97.58 0.013
Hf2CF2  -(model3) 1.66 97.32 0.014
Hf2CF2  -(model4) 1.63 97.35 0.012
Hf2CO2 2.05 97.90 0.023
Hf2CO2  -(model2) 1.86 97.72 0.013
Hf2CO2  -(model3) 1.69 97.50 0.014
Hf2CO2  -(model4) 1.77 97.55 0.017
Hf2CrCN 2.16 98.02 0.027
Hf2CrCNO2 3.10 98.69 0.066
Hf2MoCN 2.09 98.39 0.045
Hf2MoCNO2 2.94 99.38 0.236
Hf2N 1.51 96.66 0.008
Hf2N(OH)2 2.43 98.65 0.038
Hf2NbCN 2.05 97.82 0.021
Hf2NbCNO2 2.81 98.83 0.060
Hf2NF2 1.72 97.61 0.010
Hf2NF2  -(model2) 1.81 97.40 0.014
Hf2NF2  -(model4) 1.99 97.77 0.026
Hf2NO2 1.93 97.67 0.018
Hf2TaCN 2.04 97.87 0.001
Hf2TaCNO2 2.93 98.86 0.002
Hf2TiCN 2.04 97.98 0.026
Hf2TiCNO2 2.70 98.77 0.064
Hf2VCN 2.17 97.82 0.024
Hf2VCNO2 2.74 98.76 0.063
Hf2ZrCN 1.97 97.76 0.019
Hf2ZrCNO2 2.67 98.85 0.060
Hf3C2 1.99 97.68 0.015
Hf3C2(OH)2 1.67 99.24 0.025
Hf3C2F2 2.29 98.15 0.017
Hf3C2H2 1.19 98.37 0.003
Hf3C2O2 2.70 98.59 0.044
Hf3CN 1.93 97.75 0.015
Hf3CNO2 2.81 98.68 0.056
Hf3N2 1.81 97.44 0.008
Hf3N2(OH)2 1.25 99.25 0.011
Hf3N2F2 1.78 98.62 0.014
Hf3N2H2 1.37 98.65 0.007
Hf3N2O2 2.53 98.51 0.031
Hf4C3 1.66 97.61 0.007
Hf4C3(OH)2 2.37 98.66 0.024
Hf4C3F2 2.33 98.28 0.016
Hf4C3H2 1.45 98.46 0.005
Hf4C3O2 2.75 98.57 0.036
Hf4N3 1.64 97.44 0.006
Hf4N3(OH)2 1.97 99.10 0.027
Hf4N3F2 2.09 98.14 0.010
Hf4N3H2 1.57 98.14 0.004
Hf4N3O2 2.51 98.38 0.023
HfCrNO2 1.94 97.80 0.022
Mn2C 1.64 97.17 0.032
Mn2C(OH)2 2.42 98.25 0.077
Mn2CF2 1.76 97.44 0.022
Mn2CO2 1.85 97.78 0.039
Mn2N 1.42 96.69 0.013
Mn2N(OH)2 2.04 97.98 0.045
Mn2NF2 1.44 97.35 0.016
Mn2NO2 1.93 97.55 0.031
Mn3C2 1.91 97.73 0.042
Mn3C2(OH)2 2.95 99.11 0.201
Mn3C2F2 2.19 98.13 0.036
Mn3C2O2 2.55 98.45 0.072
Mn3N2 1.58 97.30 0.021
Mn3N2(OH)2 2.70 99.13 0.150
Mn3N2F2 1.98 97.93 0.024
Mn4C3 2.00 97.76 0.039
Mn4C3(OH)2 2.92 98.95 0.132
Mn4C3F2 2.08 98.05 0.027
Mn4C3O2 2.46 98.13 0.043
Mn4N3 1.91 97.50 0.018
Mn4N3(OH)2 2.76 98.93 0.102
Mn4N3O2 2.09 98.04 0.027
Mo1.33C 1.67 98.16 0.078
Mo2C 1.76 97.33 0.026
Mo2C(NCS)2 13.08 99.83 117.846
Mo2C(OCN)2 4.08 99.12 0.507
Mo2C(OH)2 2.16 98.12 0.039
Mo2C(SCN)2 5.30 99.56 2.171
Mo2CBr2 4.64 99.21 0.767
Mo2CCl2 3.63 98.91 0.347
Mo2CF2 1.72 97.31 0.016
Mo2CF2  -(model4) 1.88 97.80 0.038
Mo2CO2 2.25 98.16 0.044
Mo2CO2  -(model4) 1.90 97.75 0.025
Mo2CrCN 2.51 98.35 0.083
Mo2CrCNO2 3.58 98.74 0.163
Mo2CS2 7.44 88.24 0.011
Mo2Hf2C3O2 2.78 98.73 0.044
Mo2HfC2   1.56 97.13 0.008
Mo2HfC2O2 2.81 98.90 0.083
Mo2HfCN 2.37 98.05 0.036
Mo2HfCNO2 3.34 98.79 0.106
Mo2N 1.56 97.12 0.015
Mo2N(OH)2 2.93 99.17 0.202
Mo2Nb2C3   2.15 98.02 0.033
Mo2NbC2   1.56 97.28 0.010
Mo2NbCN 2.41 98.25 0.055
Mo2NbCNO2 3.35 98.79 0.142
Mo2NF2 2.19 98.04 0.026
Mo2NO2 2.23 98.06 0.036
Mo2ScC2   1.71 97.14 0.013
Mo2ScC2O2 3.00 98.89 0.109
Mo2Ta2C3   2.03 97.95 0.000
Mo2TaCN 2.29 98.18 0.001
Mo2TaCNO2 3.18 98.77 0.002
Mo2TaC2   1.54 97.13 0.000
Mo2Ti2C3   2.34 98.15 0.052
Mo2Ti2C3(OH)1.5F0.5 3.32 99.02 0.177
Mo2Ti2C3O1.5F0.5 2.71 98.42 0.058
Mo2Ti2C3O2 2.86 98.59 0.068
Mo2TiC2   1.60 97.24 0.014
Mo2TiC2(O1.5F0.5) 1.76 99.53 0.290
Mo2TiC2(OH)2   3.35 99.34 0.369
Mo2TiC2F2 3.06 98.61 0.128
Mo2TiC2O2 2.99 98.67 0.096
Mo2TiCN 2.47 98.29 0.074
Mo2TiCNO2 3.45 98.78 0.162
Mo2V2C3   2.26 98.16 0.051
Mo2VC2   1.61 97.31 0.014
Mo2VCN 2.56 98.27 0.073
Mo2VCNO2 3.23 98.82 0.153
Mo2Zr2C3O2 2.66 98.80 0.063
Mo2ZrC2 1.62 97.05 0.010
Mo2ZrC2O2 2.93 98.98 0.121
Mo2ZrCN 2.29 98.16 0.049
Mo2ZrCNO2 3.29 98.79 0.137
Mo3C2 2.19 97.98 0.035
Mo3C2(OH)2 0.70 99.27 0.003
Mo3C2F2 2.31 98.93 0.046
Mo3C2H2   2.71 98.72 0.071
Mo3C2O2 3.29 99.09 0.164
Mo3CN 2.26 98.25 0.052
Mo3N2 1.80 97.70 0.016
Mo3N2(OH)2 0.16 99.07 0.000
Mo3N2F2 2.07 99.06 0.038
Mo3N2H2 2.05 98.17 0.024
Mo3N2O2 2.79 99.11 0.102
Mo4C3 2.07 98.11 0.034
Mo4C3(OH)2 2.60 99.03 0.075
Mo4C3F2 2.28 98.09 0.021
Mo4C3O2 2.71 98.54 0.049
Mo4N3 1.80 97.52 0.013
Mo4N3(OH)2 2.37 98.47 0.034
Mo4N3F2 1.93 97.69 0.013
Mo4N3H2 1.91 98.03 0.012
Mo4N3O2 1.92 98.01 0.021
MoCrC 1.45 96.58 0.015
MoCrCO2  -(model4) 1.94 97.89 0.036
MoWC 1.43 96.58 0.008
MoWC(NCO)2 3.86 99.03 0.286
MoWC(OCN)2 4.14 99.11 0.383
MoWC(SCN)2 5.05 99.54 1.629
MoWCCl2 3.99 98.94 0.343
MoWCF2 0.60 97.36 0.003
MoWCO2-(model2) 2.05 97.83 0.022
Nb0.4V1.6C 2.80 99.59 6.443
Nb0.8V1.2C 2.01 99.08 0.622
Nb1.2V0.8C 1.88 98.48 0.169
Nb1.33C 12.24 99.90 2027.460
Nb1.6V0.4C 1.65 97.87 0.063
Nb2C 1.65 97.26 0.025
Nb2C(OH)2 2.20 98.46 0.055
Nb2CF2 1.62 97.59 0.019
Nb2CO2 2.03 97.87 0.035
Nb2CrCN 2.52 98.32 0.084
Nb2CrCNO2 3.41 98.88 0.173
Nb2HfCN 2.16 98.11 0.036
Nb2HfCNO2 3.12 98.90 0.099
Nb2MoCN 2.38 98.25 0.058
Nb2MoCNO2 3.58 98.84 0.141
Nb2N 1.54 96.82 0.015
Nb2N(OH)2   2.29 98.19 0.049
Nb2NF2 2.13 97.86 0.023
Nb2NH2   1.25 96.80 0.008
Nb2NO2 1.96 97.71 0.028
Nb2Ta2C3 2.05 97.94 0.000
Nb2TaCN 2.27 98.19 0.001
Nb2TaCNO2 3.28 98.86 0.002
Nb2TiCN 2.44 98.20 0.074
Nb2TiCNO2 3.26 98.94 0.182
Nb2VCN 2.37 98.28 0.070
Nb2VCNO2 3.31 98.85 0.157
Nb2W2C3 2.21 98.10 0.026
Nb2Zr2C3 2.09 97.97 0.031
Nb2ZrCN 2.41 98.05 0.049
Nb2ZrCNO2 3.20 98.81 0.120
Nb3C2 1.98 97.88 0.034
Nb3C2(OH)2 1.90 99.32 0.068
Nb3C2F2 2.31 98.42 0.035
Nb3C2H2 1.89 98.44 0.021
Nb3C2O2 2.64 98.74 0.082
Nb3CN 2.14 98.20 0.051
Nb3CNO2 3.17 98.87 0.135
Nb3N2 1.85 97.61 0.017
Nb3N2(OH)2 0.40 98.86 0.000
Nb3N2F2 1.93 98.99 0.036
Nb3N2H2 2.14 98.51 0.028
Nb3N2O2 2.64 98.71 0.065
Nb4C3 2.05 97.90 0.026
Nb4C3(OH)2 2.05 99.35 0.064
Nb4C3F2 2.21 98.54 0.030
Nb4C3H2 2.01 98.24 0.016
Nb4C3O2 2.65 98.62 0.058
Nb4N3 1.75 97.42 0.013
Nb4N3(OH)2 2.31 98.83 0.046
Nb4N3F2 2.01 97.89 0.016
Nb4N3O2 2.43 98.27 0.034
Nb5C4(OH)2 0.63 99.05 0.001
Nb5C4F2 2.26 98.52 0.023
Nb5C4O2 2.76 98.67 0.050
NbCrN(NCO)2 5.09 99.33 1.185
NbCrN(NCS)2 20.37 99.87 714.112
NbCrN(OCN)2 4.33 99.08 0.583
NbCrN(SCN)2 5.79 99.60 3.535
NbCrNBr2 5.65 99.22 1.302
NbCrNCl2 4.01 98.93 0.555
NbCrNF2 1.80 97.65 0.028
NbMoN(NCO)2 3.72 98.98 0.309
NbMoN(NCS)2 13.42 99.82 119.912
NbMoN(OCN)2 0.17 95.90 0.000
NbMoN(SCN)2 5.73 99.59 2.713
NbMoNBr2 5.10 99.20 0.872
NbMoNCl2 3.76 98.86 0.338
NbMoN(CN)2 2.78 98.28 0.081
NbMoNF2 1.85 97.58 0.026
NbWN(NCO)2 3.97 98.96 0.249
NbWN(NCS)2 14.31 99.82 100.883
NbWN(OCN)2 3.91 99.04 0.302
NbWN(SCN)2 5.48 99.52 1.783
NbWNBr2 5.09 99.26 0.844
NbWNCl2 3.78 98.90 0.307
NbWN(CN)2 2.21 97.93 0.034
NbWNF2 1.66 97.64 0.019
Sc2C 1.31 96.40 0.019
Sc2C(CN)2 1.96 97.85 0.412
Sc2C(NCO)2 0.66 98.94 0.004
Sc2C(NCS)2 10.50 99.86 109.895
Sc2C(OCI)2 4.46 99.04 0.825
Sc2C(OCN)2 0.75 98.92 0.005
Sc2C(OH)2 2.02 98.29 0.064
Sc2C(SCN)2 4.72 99.34 1.506
Sc2CBr2 4.05 98.99 0.546
Sc2CCl2 3.58 98.87 0.508
Sc2CF2 1.64 97.36 0.027
Sc2CF2 -(model2) 1.90 97.70 0.048
Sc2CF2 -(model3) 1.79 97.56 0.049
Sc2CF2 -(model4) 2.03 97.79 0.073
Sc2CO2 -(model3) 1.82 97.49 0.052
Sc2CO2 -(model4) 1.91 97.64 0.043
Sc2N 1.18 96.29 0.013
Sc2N(OH)2 1.99 98.22 0.058
Sc2NF2 1.61 97.26 0.021
Sc2NF2 -(model3) 1.84 97.72 0.056
Sc2NF2 -(model4) 1.80 97.54 0.041
Sc2NO2 1.74 97.57 0.038
Sc2NO2 -(model2) 2.15 97.92 0.054
Sc3C2 1.58 97.15 0.023
Sc3C2(OH)2 1.74 99.05 0.065
Sc3C2Br2 2.10 98.56 0.037
Sc3C2F2 1.91 98.34 0.041
Sc3C2O2 2.16 98.08 0.066
Sc3N2 1.37 96.71 0.012
Sc3N2(OH)2 1.70 99.14 0.064
Sc3N2F2 1.98 98.04 0.030
Sc3N2O2 2.16 98.16 0.052
Sc4C3 1.64 97.51 0.028
Sc4C3(OH)2 2.06 99.01 0.059
Sc4C3F2 2.04 98.18 0.035
Sc4C3O2 2.54 98.41 0.071
Sc4N3 1.36 96.84 0.010
Sc4N3(OH)2 1.98 98.97 0.066
Sc4N3F2 1.86 97.97 0.022
Sc4N3O2 2.08 98.17 0.041
ScCrC(OCN)2 4.10 99.11 0.692
ScCrC(OH)2 2.50 98.45 0.120
ScCrCF2 1.82 97.45 0.034
ScHfN(SCN)2 4.80 99.51 1.295
ScHfNO2 1.91 97.53 0.022
ScNbCO2 1.95 97.57 0.035
ScTaCO2 1.76 97.75 0.000
ScTiNO2 1.81 97.63 0.038
ScVCO2 1.87 97.61 0.039
ScYC(CN)2 2.04 98.12 0.061
ScYC(NCO)2 3.16 98.82 0.248
ScYC(NCS)2 8.03 99.78 24.278
ScYC(OCI)2 3.24 98.72 0.260
ScYC(OCN)2 3.66 98.96 0.377
ScYC(OH)2 2.15 98.32 0.061
ScYC(SCN)2 4.53 99.45 1.445
ScYCBr2 4.06 99.10 0.582
ScYCCl2 3.13 98.68 0.257
ScYCF2 1.83 97.46 0.033
ScZrN(SCN)2 4.82 99.52 2.173
ScZrNO2 1.84 97.70 0.034
Ta2C 1.73 97.55 0.000
Ta2C(OH)2 2.74 98.93 0.001
Ta2CF2 1.68 97.71 0.000
Ta2CO2 2.09 97.99 0.000
Ta2CrCN 2.33 98.19 0.000
Ta2CrCNO2 3.03 98.84 0.001
Ta2HfCN 2.23 97.94 0.000
Ta2HfCNO2 2.89 98.79 0.001
Ta2MoCN 2.29 98.07 0.000
Ta2MoCNO2 3.18 98.78 0.001
Ta2N 1.62 97.18 0.000
Ta2N(OH)2 2.92 99.06 0.001
Ta2NbCN 2.22 98.09 0.000
Ta2NbCNO2 3.18 98.75 0.001
Ta2NF2 2.02 98.21 0.000
Ta2NH2 1.30 96.72 0.000
Ta2NO2 1.93 97.79 0.000
Ta2TiCN 2.31 98.14 0.000
Ta2TiCNO2 3.18 98.85 0.001
Ta2VCN 2.22 98.19 0.000
Ta2VCNO2 2.93 98.78 0.001
Ta2ZrCN 2.27 98.00 0.000
Ta2ZrCNO2 3.08 98.74 0.001
Ta3C2 2.14 98.15 0.000
Ta3C2(OH)2 1.60 99.33 0.000
Ta3C2F2 2.25 98.82 0.000
Ta3C2H2 1.69 98.41 0.000
Ta3C2O2 2.80 98.69 0.001
Ta3CN 2.01 97.95 0.000
Ta3CNO2 3.06 98.80 0.001
Ta3N2 2.02 97.82 0.000
Ta3N2(OH)2 0.07 98.88 0.000
Ta3N2F2 1.95 99.10 0.000
Ta3N2H2 1.81 98.38 0.000
Ta3N2O2 2.78 98.84 0.001
Ta4C3 2.22 98.12 0.000
Ta4C3(OH)2 2.30 99.40 0.001
Ta4C3F2 2.50 98.54 0.000
Ta4C3H2 1.76 98.33 0.000
Ta4C3O2 2.86 98.58 0.000
Ta4N3 1.93 97.65 0.000
Ta4N3(OH)2 2.43 98.93 0.000
Ta4N3F2 2.16 98.01 0.000
Ta4N3H2 1.73 98.09 0.000
Ta4N3O2 2.53 98.32 0.000
TaCrN(OCN)2 4.04 99.03 0.006
TaCrN(SCN)2 5.50 99.49 0.035
TaCrNBr2 5.59 99.35 0.030
TaCrNCl2 4.08 99.05 0.008
TaCrNF2 1.73 97.60 0.000
TaMoN(NCO)2 3.42 98.92 0.004
TaMoN(NCS)2 11.52 99.81 1.224
TaMoN(SCN)2 3.62 99.62 0.019
TaMoNBr2 4.75 99.16 0.015
TaMoNCl2 3.78 98.82 0.005
TaMoNF2 1.84 97.52 0.000
TaWN(CN)2 2.20 98.04 0.001
TaWN(NCO)2 3.41 98.91 0.004
TaWNBr2 5.17 99.21 0.018
TaWNCl2 4.24 99.00 0.007
Ti0.4Nb1.6C 2.18 98.24 0.120
Ti0.8Nb1.2C 2.59 98.89 0.377
Ti1.2Nb0.8C 3.09 99.39 2.128
Ti1.5Nb0.5C 1.66 97.92 0.082
Ti1.6Nb0.4C 1.68 98.91 0.352
Ti10C9F2 3.91 99.34 0.225
Ti10N9F2 3.05 99.01 0.064
Ti2C 1.47 96.68 0.022
Ti2C(OH)2 2.36 98.51 0.097
Ti2CCI2 1.65 97.28 0.017
Ti2CF2 1.64 97.49 0.024
Ti2CF2-(model2) 2.14 97.90 0.070
Ti2CF2-(model3) 2.07 97.97 0.076
Ti2CF2-(model4) 2.27 98.30 0.144
Ti2CO0.11F1.89 1.90 97.70 0.039
Ti2CO0.44F1.56 1.95 97.80 0.048
Ti2CO0.67F1.33 1.95 97.77 0.048
Ti2CO0.89F1.11 1.93 98.02 0.054
Ti2CO1.33F0.67 2.16 97.82 0.053
Ti2CO2 1.91 97.66 0.041
Ti2CO2-(model2) 3.00 97.86 0.056
Ti2CO2-(model3) 1.90 97.73 0.059
Ti2CrCN 2.77 98.44 0.177
Ti2CrCNO2 3.79 98.89 0.333
Ti2HfCN 2.28 98.25 0.059
Ti2HfCNO2 3.46 98.86 0.165
Ti2MoCN 2.46 98.34 0.106
Ti2MoCNO2 3.59 98.85 0.239
Ti2N 1.30 96.23 0.013
Ti2N(OH)2 2.25 98.33 0.076
Ti2Nb2C3 2.22 98.10 0.049
Ti2NbC2 1.55 97.32 0.017
Ti2NbCN 2.66 98.33 0.109
Ti2NbCNO2 3.50 98.89 0.250
Ti2NF2 1.56 97.19 0.019
Ti2NF2-(model2) 2.21 97.85 0.069
Ti2NO2 1.81 97.69 0.034
Ti2NO2-(model4) 1.91 98.47 0.172
Ti2NS2 1.73 97.25 0.018
Ti2Ta2C3 2.13 98.14 0.000
Ti2TaC2 1.55 97.15 0.000
Ti2TaCN 2.41 98.37 0.001
Ti2TaCNO2 3.57 98.85 0.003
Ti2VC2 1.71 97.49 0.027
Ti2VCN 2.51 98.47 0.154
Ti2VCNO2 3.79 98.84 0.310
Ti2ZrCN 2.51 98.18 0.092
Ti2ZrCNO2 3.42 98.84 0.234
Ti3C2 1.68 97.45 0.030
Ti3C2(O0.13F0.83(OH)1.04) 3.74 99.39 0.940
Ti3C2(O0.1F1.1(OH)0.8) 4.09 99.44 1.383
Ti3C2(O0.7F1.3) 2.76 98.64 0.127
Ti3C2(OH)2 2.40 99.37 0.246
Ti3C2Br2 2.44 98.66 0.054
Ti3C2CI2 2.19 98.31 0.038
Ti3C2F2 2.26 98.15 0.041
Ti3C2O2 3.00 98.55 0.087
Ti3C2Se2 1.71 98.25 0.016
Ti3C2Te2 1.55 98.37 0.009
Ti3CN 2.43 98.37 0.132
Ti3CNF2 3.93 98.95 0.460
Ti3CNO2 3.65 98.98 0.403
Ti3N2(OH)3 2.19 99.33 0.157
Ti3N2 1.52 96.82 0.015
Ti3N2F2 1.90 98.16 0.029
Ti3N2H2 2.30 98.57 0.072
Ti3N2O2 2.85 98.58 0.110
Ti4C3 1.68 97.55 0.024
Ti4C3(OH)2 2.59 99.02 0.122
Ti4C3F2 2.12 98.04 0.029
Ti4C3H2 2.29 98.63 0.064
Ti4C3O2 2.39 98.30 0.057
Ti4N3 1.49 96.86 0.010
Ti4N3(OH)2 3.41 98.92 0.181
Ti4N3F2 1.97 97.84 0.020
Ti4N3H2 2.14 97.98 0.028
Ti4N3O2 2.23 98.05 0.035
Ti5C4 (OH)2 3.69 99.23 0.301
Ti5C4F2 2.57 98.40 0.061
Ti5C4O2 2.74 98.52 0.064
Ti5N4F2 2.39 98.13 0.034
Ti6C5F2 3.42 99.02 0.170
Ti6N5F2 2.98 98.91 0.085
Ti7C6F2 3.78 99.21 0.223
Ti7N6F2 3.01 99.08 0.097
Ti8C7F2 4.01 99.39 0.314
Ti8N7F2 3.00 99.15 0.092
Ti9C8F2 3.87 99.27 0.216
Ti9N8F2 2.98 98.83 0.054
TiCrCO2 1.93 97.73 0.039
TiHfCO2 2.22 98.04 0.034
TiHfN(NO)2 1.76 97.48 0.017
TiMoCO2 1.77 97.53 0.023
TiNbC 1.30 96.42 0.016
TiVC 1.26 96.65 0.024
TiWCO2 1.81 97.50 0.017
TiZrCO2 2.08 97.84 0.045
V2C 1.51 96.98 0.027
V2C(OH)2 2.42 98.47 0.104
V2CBr2 1.48 97.09 0.010
V2CF(OH) 1.94 97.81 0.041
V2CF2 1.64 97.54 0.025
V2CO2 2.14 97.79 0.048
V2CrCN 2.72 98.52 0.178
V2CrCNO2 3.76 98.94 0.329
V2HfCN 2.38 98.18 0.061
V2HfCNO2 3.32 98.88 0.141
V2MoCN 2.57 98.36 0.108
V2MoCNO2 3.72 98.87 0.222
V2N 1.31 96.65 0.015
V2N(OH)2 2.18 98.14 0.060
V2Nb2C3 2.24 98.06 0.051
V2NbCN 2.58 98.36 0.111
V2NbCNO2 3.89 99.04 0.297
V2NF2 1.63 97.13 0.018
V2NO2 1.85 97.56 0.034
V2Ta2C3 2.01 98.06 0.000
V2TaC2 1.95 98.07 0.001
V2TaCN 2.54 98.34 0.001
V2TaCNO2 3.31 98.87 0.003
V2Ti2C3 2.38 98.23 0.089
V2TiC2 2.32 98.16 0.095
V2TiCN 2.61 98.43 0.152
V2TiCNO2 3.69 98.92 0.316
V2ZrCN 2.44 98.87 0.179
V2ZrCNO2 3.58 98.89 0.210
V3C2 1.72 97.34 0.025
V3C2(OH)2 3.21 99.43 0.406
V3C2Br2 1.95 98.33 0.020
V3C2CI2 2.80 98.69 0.102
V3C2F2 2.27 98.61 0.061
V3C2O2 2.65 98.58 0.105
V3CN 2.42 98.38 0.133
V3CNO2 3.63 99.00 0.393
V3N2 1.57 97.13 0.014
V3N2(OH)2 2.57 99.83 1.269
V3N2F2 2.32 98.52 0.046
V3N2H2 2.34 98.56 0.070
V3N2O2 3.79 98.96 0.368
V4C3 1.97 97.60 0.030
V4C3(OH)2 3.30 99.28 0.286
V4C3F2 2.26 98.06 0.032
V4C3H2 1.94 98.03 0.022
V4C3O2 2.70 98.27 0.059
V4N3 1.56 97.13 0.014
V4N3(OH)2 2.51 98.79 0.081
V4N3F2 1.97 97.65 0.018
V4N3H2 1.65 97.86 0.014
V4N3O2 2.26 98.05 0.033
VCrN(NCS)2 17.34 99.82 350.941
VCrN(SCN)2 6.25 99.61 5.093
VCrNBr2 6.28 99.40 2.546
VCrNF2 1.71 97.49 0.026
VMoN(NCO)2 4.00 99.00 0.422
VMoN(NCS)2 15.16 99.82 183.388
VMoN(OCN)2 4.13 99.08 0.547
VMoN(SCN)2 5.65 99.59 3.219
VMoNBr2 5.65 99.38 1.723
VMoNCI2 4.51 99.03 0.681
VNbC 1.29 96.48 0.016
VNbCF2-(model4) 1.90 97.71 0.039
VWN(NCO)2 3.51 98.89 0.215
VWN(OCN)2 4.18 99.01 0.357
VWNBr2 5.15 99.24 0.915
VWNCI2 4.43 99.05 0.500
VWNF2 1.81 97.43 0.016
W1.33C 7.03 99.91 390.223
W1.33C(OH)2 2.47 98.52 0.066
W1.33CO2 2.21 98.07 0.038
W2C 1.80 97.67 0.017
W2C(OH)2 2.82 99.07 0.095
W2CCl2 3.96 98.98 0.290
W2CF2 1.95 98.16 0.017
W2CO2 1.75 98.18 0.018
W2Hf2C3O2 2.90 98.76 0.038
W2HfC2 1.62 97.24 0.006
W2HfC2O2 3.36 98.94 0.078
W2N 1.45 96.93 0.007
W2N(OH)2 3.30 99.22 0.148
W2NF2 2.17 98.17 0.017
W2NO2 2.25 98.22 0.025
W2Ti2C3O2 2.78 98.65 0.048
W2TiC2O2 3.23 98.89 0.095
W2Zr2C3O2 2.85 98.77 0.050
W2ZrC2 1.62 97.28 0.007
W2ZrC2O2 3.41 99.01 0.100
W3C2 2.28 96.53 0.006
W3C2(OH)2 3.45 99.31 0.161
W3C2F2 2.20 99.10 0.030
W3C2O2 3.16 98.88 0.061
W3N2 3.29 96.82 0.007
W3N2(OH)2 0.02 95.84 0.000
W3N2F2 1.96 99.14 0.019
W3N2O2 3.29 98.88 0.080
W4C3 2.20 98.11 0.021
W4C3(OH)2 2.70 99.06 0.044
W4C3F2 2.24 98.18 0.013
W4C3H2 2.26 98.15 0.015
W4C3O2 2.85 98.50 0.033
W4N3 2.61 98.41 0.036
W4N3(OH)2 3.32 98.87 0.058
W4N3F2 2.40 98.24 0.020
W4N3H2 2.10 97.96 0.010
W4N3O2 2.02 97.90 0.011
WCrC 1.45 96.70 0.011
WCrCO2-(model4) 1.98 97.80 0.026
Y2C 1.34 96.83 0.016
Y2C(CN)2 2.48 98.40 0.084
Y2C(NCO)2 3.07 98.91 0.238
Y2C(NCS)2 3.83 99.74 2.136
Y2C(OCI)2 3.77 98.98 0.391
Y2C(OCN)2 3.27 98.85 0.254
Y2C(OH)2 1.77 98.18 0.031
Y2C(SCN)2 4.14 99.48 1.265
Y2CBr2 3.50 98.89 0.283
Y2CCl2 3.05 98.83 0.262
Y2CF2 1.64 97.68 0.027
Y2CO2 2.19 98.11 0.069
Y2N 1.37 96.64 0.012
Y2N(OH)2 1.73 98.34 0.032
Y2NF2 1.81 97.45 0.020
Y2NO2 2.05 97.95 0.052
Y3C2 1.86 97.82 0.025
Y3C2(OH)2 0.51 99.11 0.002
Y3C2F2 2.36 98.64 0.053
Y3C2O2 2.32 99.19 0.096
Y3N2 1.78 97.59 0.017
Y3N2(OH)2 2.23 99.23 0.092
Y3N2F2 2.52 98.60 0.058
Y3N2O2 2.36 99.00 0.069
Y4C3 1.81 97.78 0.021
Y4C3(OH)2 0.62 98.74 0.002
Y4C3F2 2.34 98.74 0.052
Y4C3O2 3.13 98.94 0.168
Y4N3 1.59 97.14 0.011
Y4N3(OH)2 2.15 98.78 0.040
Y4N3F2 2.24 98.21 0.036
Y4N3O2 2.29 98.46 0.040
YCrC(NCO)2 3.36 98.94 0.312
YCrC(NCS)2 9.91 99.81 51.767
YCrC(OCN)2 3.68 98.99 0.361
YCrC(OH)2 2.52 98.53 0.094
YCrCBr2 4.38 99.15 0.705
YCrCCl2 3.52 98.83 0.370
YCrCF2 1.94 97.85 0.039
YHfN(SCN)2 4.53 99.38 0.922
YHfNO2 1.97 97.85 0.023
YMoN(NO)2 1.89 97.43 0.021
YNbCO2 1.80 97.84 0.034
YTaCO2 1.88 97.84 0.000
YTiN(NO)2 1.95 97.76 0.035
YTiNO2 1.94 97.84 0.033
YVCO2 1.83 97.75 0.036
YVNF2 1.85 97.77 0.030
YZrNO2 2.12 97.91 0.032
Zr2C 1.27 96.51 0.012
Zr2C(OH)2 2.00 98.43 0.045
Zr2CF2 1.78 97.47 0.019
Zr2CF2-(model2) 1.99 97.56 0.026
Zr2CF2-(model3) 1.69 97.56 0.030
Zr2CO2 2.01 97.78 0.038
Zr2CrCN 2.37 98.03 0.056
Zr2CrCNO2 3.08 98.76 0.128
Zr2HfCN 2.10 97.84 0.027
Zr2HfCNO2 3.09 98.80 0.084
Zr2MoCN 2.25 97.99 0.041
Zr2MoCNO2 3.03 98.80 0.103
Zr2N 1.42 96.71 0.014
Zr2N(OH)2 2.14 98.40 0.043
Zr2NbCN 2.18 98.00 0.041
Zr2NbCNO2 2.86 98.85 0.107
Zr2NF2 1.53 97.38 0.016
Zr2NF2-(model2) 1.77 97.61 0.029
Zr2NF2-(model4) 1.93 97.63 0.024
Zr2NO2 1.90 97.68 0.027
Zr2TaCN 2.16 97.99 0.001
Zr2TaCNO2 2.81 98.84 0.002
Zr2TiCN 2.17 97.99 0.052
Zr2TiCNO2 3.07 98.77 0.125
Zr2VCN 2.20 97.99 0.050
Zr2VCNO2 3.06 98.76 0.118
Zr3C2 1.83 97.66 0.024
Zr3C2(OH)2 2.75 99.30 0.176
Zr3C2F2 2.24 98.28 0.031
Zr3C2H2 1.67 98.55 0.018
Zr3C2O2 2.69 98.70 0.083
Zr3CN 1.98 98.09 0.037
Zr3CNO2 3.04 98.77 0.124
Zr3N2(OH)3 2.68 99.34 0.210
Zr3N2 1.64 97.45 0.014
Zr3N2F2 1.86 98.53 0.024
Zr3N2H2 1.71 98.59 0.021
Zr3N2O2 2.42 98.59 0.057
Zr4C3 1.85 97.74 0.023
Zr4C3(OH)2 1.93 99.09 0.043
Zr4C3F2 1.85 97.24 0.028
Zr4C3H2 2.51 98.69 0.050
Zr4C3O2 2.73 98.57 0.064
Zr4N3 1.70 97.29 0.012
Zr4N3(OH)2 1.97 99.12 0.042
Zr4N3F2 2.03 98.09 0.018
Zr4N3O2 2.52 98.37 0.039
ZrCrNO2 1.97 97.80 0.033
ZrHfCO2 1.94 97.84 0.021
ZrMoCO2 1.71 97.41 0.018