Table 3. CO2/H2 mixture adsorption performance of MXene structures at TSA conditions.

MXene CO2/H2 Selectivity %R APS
1 bar 250°C TSA TSA
(CrV)3C2 2.08 83.62 0.075
(Mo0.66Y0.33)2CO2 1.94 78.03 0.024
(TiV)3C2 2.05 84.81 0.094
(TiV)C(OH)2 2.48 73.74 0.025
(TiV)CF2 1.78 76.69 0.033
(TiV)CO2 1.91 77.14 0.034
(W0.66Y0.33)2CO2 3.64 95.40 0.506
Cr2C 1.59 71.81 0.023
Cr2C(OH)2 2.38 83.64 0.072
Cr2CBr2 5.04 92.39 1.162
Cr2CCl2 4.02 89.83 0.608
Cr2CF2 1.70 73.20 0.018
Cr2CFCl 2.16 80.03 0.049
Cr2CH2 1.43 70.69 0.011
Cr2CO2 2.32 81.35 0.058
Cr2CS2 8.09 95.40 10.945
Cr2HfCN 2.53 83.18 0.059
Cr2HfCNO2 3.65 89.20 0.184
Cr2MoCN 2.68 84.51 0.108
Cr2MoCNO2 3.82 89.08 0.261
Cr2N 1.41 66.86 0.010
Cr2N(OH)2 2.27 83.16 0.060
Cr2Nb2C3 2.28 81.73 0.044
Cr2NbCN 2.73 85.24 0.121
Cr2NbCNO2 3.84 89.47 0.284
Cr2NF2 1.59 71.89 0.013
Cr2NH2 1.52 72.24 0.012
Cr2NO2 1.81 76.12 0.025
Cr2Ta2C3 2.14 80.00 0.000
Cr2TaC2 1.59 72.98 0.000
Cr2TaCN 2.65 83.95 0.001
Cr2TaCNO2 3.73 89.10 0.004
Cr2Ti2C3 2.43 82.74 0.076
Cr2TiC2 1.73 75.32 0.021
Cr2TiC2(OH)2 3.98 93.49 0.617
Cr2TiC2F2 3.49 88.85 0.284
Cr2TiC2O2 3.62 89.22 0.282
Cr2TiCN 2.85 85.46 0.170
Cr2TiCNO2 4.02 89.61 0.377
Cr2V2C3 2.43 83.27 0.080
Cr2VC2 1.78 74.62 0.020
Cr2VCN 2.85 86.30 0.187
Cr2VCNO2 3.99 89.46 0.358
Cr2ZrCN 2.55 83.78 0.091
Cr2ZrCNO2 3.85 92.29 0.555
Cr3C2 1.91 77.26 0.033
Cr3C2(OH)2 2.75 91.25 0.177
Cr3C2F2 2.16 81.67 0.031
Cr3C2H2 2.32 83.50 0.051
Cr3C2O2 2.59 97.20 2.250
Cr3CN 2.76 85.78 0.165
Cr3CNO2 5.48 90.48 0.474
Cr3N2 1.61 72.13 0.011
Cr3N2(OH)2 5.69 71.94 0.074
Cr3N2H2 5.69 72.69 0.054
Cr3N2O2 2.46 83.32 0.085
Cr4C3 2.85 85.13 0.035
Cr4C3(OH)2 1.96 80.95 0.083
Cr4C3F2 2.80 75.81 0.019
Cr4C3H2 2.17 80.82 0.029
Cr4C3O2 2.50 83.00 0.045
Cr4N3 1.54 71.72 0.011
Cr4N3(OH)2 2.58 86.40 0.061
Cr4N3F2 1.86 76.83 0.013
Cr4N3H2 1.98 78.40 0.018
Cr4N3O2 2.16 80.30 0.025
CrMoCF2 1.79 75.18 0.020
CrWCF2 1.93 76.49 0.018
Hf2C 1.55 72.30 0.009
Hf2C(OH)2 2.13 84.98 0.026
Hf2CF2 1.71 76.11 0.009
Hf2CF2  -(model2) 1.76 75.59 0.010
Hf2CF2  -(model3) 1.63 73.03 0.010
Hf2CF2  -(model4) 1.61 72.86 0.009
Hf2CO2 2.05 79.13 0.019
Hf2CO2  -(model2) 1.86 77.17 0.010
Hf2CO2  -(model3) 1.71 73.70 0.011
Hf2CO2  -(model4) 1.74 75.07 0.013
Hf2CrCN 2.12 79.97 0.022
Hf2CrCNO2 2.90 87.59 0.058
Hf2MoCN 2.06 84.49 0.039
Hf2MoCNO2 2.86 93.60 0.222
Hf2N 1.48 68.47 0.005
Hf2N(OH)2 2.27 87.09 0.034
Hf2NbCN 2.07 78.67 0.017
Hf2NbCNO2 2.84 87.81 0.054
Hf2NF2 1.80 75.95 0.008
Hf2NF2  -(model2) 1.81 73.93 0.010
Hf2NF2  -(model4) 1.90 78.30 0.021
Hf2NO2 1.94 77.79 0.014
Hf2TaCN 2.05 78.84 0.000
Hf2TaCNO2 2.80 88.92 0.002
Hf2TiCN 2.08 79.49 0.021
Hf2TiCNO2 2.87 87.44 0.056
Hf2VCN 2.09 78.83 0.020
Hf2VCNO2 2.86 87.44 0.056
Hf2ZrCN 1.99 77.90 0.015
Hf2ZrCNO2 2.78 88.24 0.053
Hf3C2 1.91 77.12 0.012
Hf3C2(OH)2 1.65 92.36 0.024
Hf3C2F2 2.23 82.20 0.014
Hf3C2H2 1.19 82.37 0.003
Hf3C2O2 2.72 86.30 0.038
Hf3CN 1.95 77.56 0.012
Hf3CNO2 2.82 87.23 0.049
Hf3N2 1.73 75.00 0.006
Hf3N2(OH)2 1.26 92.41 0.010
Hf3N2F2 1.93 85.34 0.012
Hf3N2H2 1.51 85.27 0.006
Hf3N2O2 2.52 85.13 0.027
Hf4C3 1.70 75.77 0.006
Hf4C3(OH)2 2.30 86.63 0.021
Hf4C3F2 2.27 82.92 0.013
Hf4C3H2 1.48 84.14 0.004
Hf4C3O2 2.76 85.83 0.031
Hf4N3 1.69 74.32 0.005
Hf4N3(OH)2 2.18 90.62 0.024
Hf4N3F2 2.07 81.12 0.009
Hf4N3H2 1.59 81.10 0.004
Hf4N3O2 2.50 83.92 0.020
HfCrNO2 1.95 78.05 0.017
Mn2C 1.56 72.60 0.024
Mn2C(OH)2 2.35 83.21 0.065
Mn2CF2 1.70 74.40 0.017
Mn2CO2 1.91 77.53 0.031
Mn2N 1.40 66.64 0.009
Mn2N(OH)2 1.99 80.57 0.037
Mn2NF2 1.53 71.45 0.011
Mn2NO2 1.84 76.64 0.024
Mn3C2 1.91 77.34 0.033
Mn3C2(OH)2 2.96 91.25 0.185
Mn3C2F2 2.11 81.85 0.030
Mn3C2O2 2.62 83.94 0.062
Mn3N2 1.62 72.19 0.016
Mn3N2(OH)2 2.58 91.73 0.139
Mn3N2F2 1.94 79.50 0.019
Mn4C3 1.97 78.21 0.031
Mn4C3(OH)2 3.00 89.32 0.120
Mn4C3F2 2.14 80.37 0.022
Mn4C3O2 2.39 81.77 0.036
Mn4N3 1.85 75.86 0.014
Mn4N3(OH)2 2.87 88.63 0.092
Mn4N3O2 2.13 80.10 0.022
Mo1.33C 1.71 80.89 0.064
Mo2C 1.68 74.34 0.020
Mo2C(NCS)2 13.01 98.35 116.089
Mo2C(OCN)2 4.25 91.05 0.465
Mo2C(OH)2 2.08 81.41 0.032
Mo2C(SCN)2 5.28 95.71 2.087
Mo2CBr2 4.78 92.14 0.712
Mo2CCl2 3.75 89.05 0.312
Mo2CF2 1.65 72.93 0.012
Mo2CF2  -(model4) 1.91 77.39 0.030
Mo2CO2 2.23 82.05 0.036
Mo2CO2  -(model4) 1.88 76.72 0.020
Mo2CrCN 2.53 83.30 0.070
Mo2CrCNO2 3.38 87.92 0.146
Mo2CS2 1.89 76.92 0.018
Mo2Hf2C3O2 2.79 87.09 0.039
Mo2HfC2   1.53 70.96 0.006
Mo2HfC2O2 2.88 89.12 0.075
Mo2HfCN 2.28 80.80 0.029
Mo2HfCNO2 3.27 87.91 0.094
Mo2N 1.58 71.04 0.011
Mo2N(OH)2 3.06 91.52 0.186
Mo2Nb2C3   2.14 80.43 0.027
Mo2NbC2   1.57 72.33 0.008
Mo2NbCN 2.42 82.29 0.046
Mo2NbCNO2 3.35 88.03 0.126
Mo2NF2 2.07 81.22 0.021
Mo2NO2 2.19 80.97 0.030
Mo2ScC2   1.58 72.66 0.010
Mo2ScC2O2 2.88 88.67 0.098
Mo2Ta2C3   2.10 78.91 0.000
Mo2TaCN 2.34 81.64 0.001
Mo2TaCNO2 3.30 87.79 0.002
Mo2TaC2   1.53 72.00 0.000
Mo2Ti2C3   2.32 81.33 0.043
Mo2Ti2C3(OH)1.5F0.5 3.31 90.44 0.162
Mo2Ti2C3O1.5F0.5 2.72 84.30 0.050
Mo2Ti2C3O2 2.76 86.38 0.060
Mo2TiC2   1.62 72.56 0.010
Mo2TiC2(O1.5F0.5) 1.82 95.19 0.277
Mo2TiC2(OH)2   3.50 93.39 0.347
Mo2TiC2F2 2.99 86.29 0.112
Mo2TiC2O2 2.94 86.86 0.085
Mo2TiCN 2.49 82.57 0.062
Mo2TiCNO2 3.34 87.94 0.144
Mo2V2C3   2.29 81.86 0.043
Mo2VC2   1.62 73.07 0.010
Mo2VCN 2.44 82.71 0.062
Mo2VCNO2 3.33 87.69 0.136
Mo2Zr2C3O2 2.75 87.49 0.055
Mo2ZrC2 1.53 71.91 0.007
Mo2ZrC2O2 3.04 89.43 0.109
Mo2ZrCN 2.32 81.36 0.040
Mo2ZrCNO2 3.26 88.00 0.122
Mo3C2 2.19 79.95 0.028
Mo3C2(OH)2 0.68 92.79 0.003
Mo3C2F2 2.27 89.49 0.042
Mo3C2H2   2.59 87.50 0.063
Mo3C2O2 3.41 90.53 0.150
Mo3CN 2.32 82.04 0.044
Mo3N2 1.88 76.54 0.013
Mo3N2(OH)2 0.19 88.32 0.000
Mo3N2F2 2.07 90.30 0.034
Mo3N2H2 2.14 80.88 0.020
Mo3N2O2 2.77 91.37 0.094
Mo4C3 2.14 80.50 0.028
Mo4C3(OH)2 2.61 90.45 0.068
Mo4C3F2 2.19 81.17 0.017
Mo4C3O2 2.70 85.01 0.042
Mo4N3 1.80 75.29 0.010
Mo4N3(OH)2 2.36 85.16 0.029
Mo4N3F2 1.92 77.19 0.010
Mo4N3H2 1.94 80.22 0.009
Mo4N3O2 2.10 79.26 0.017
MoCrC 1.42 66.95 0.010
MoCrCO2  -(model4) 2.02 78.03 0.029
MoWC 1.38 66.20 0.005
MoWC(NCO)2 3.88 90.41 0.261
MoWC(OCN)2 4.23 91.00 0.352
MoWC(SCN)2 5.32 95.32 1.560
MoWCCl2 3.89 89.52 0.311
MoWCF2 0.62 73.74 0.003
MoWCO2-(model2) 2.05 78.18 0.018
Nb0.4V1.6C 2.76 95.86 6.202
Nb0.8V1.2C 1.98 90.94 0.571
Nb1.2V0.8C 1.88 84.46 0.145
Nb1.33C 12.64 99.00 2009.219
Nb1.6V0.4C 1.65 79.13 0.051
Nb2C 1.65 73.23 0.019
Nb2C(OH)2 2.17 85.00 0.048
Nb2CF2 1.73 75.39 0.015
Nb2CO2 2.04 78.66 0.028
Nb2CrCN 2.52 83.17 0.071
Nb2CrCNO2 3.42 88.69 0.155
Nb2HfCN 2.23 80.76 0.030
Nb2HfCNO2 3.16 88.35 0.088
Nb2MoCN 2.41 81.90 0.049
Nb2MoCNO2 3.36 88.71 0.127
Nb2N 1.45 69.49 0.011
Nb2N(OH)2   2.25 81.90 0.041
Nb2NF2 1.94 79.68 0.019
Nb2NH2   1.31 67.62 0.006
Nb2NO2 1.94 77.17 0.022
Nb2Ta2C3 2.09 79.42 0.000
Nb2TaCN 2.33 81.77 0.001
Nb2TaCNO2 3.28 88.38 0.002
Nb2TiCN 2.39 82.68 0.062
Nb2TiCNO2 3.50 89.13 0.164
Nb2VCN 2.41 82.24 0.059
Nb2VCNO2 3.34 88.37 0.140
Nb2W2C3 2.21 81.02 0.021
Nb2Zr2C3 2.10 79.81 0.025
Nb2ZrCN 2.28 81.08 0.041
Nb2ZrCNO2 3.12 88.26 0.107
Nb3C2 2.03 78.86 0.028
Nb3C2(OH)2 1.92 93.02 0.064
Nb3C2F2 2.20 84.54 0.030
Nb3C2H2 1.77 85.53 0.018
Nb3C2O2 2.75 86.74 0.072
Nb3CN 2.22 81.75 0.042
Nb3CNO2 3.26 88.56 0.121
Nb3N2 1.86 76.36 0.013
Nb3N2(OH)2 0.31 90.41 0.000
Nb3N2F2 2.02 89.65 0.033
Nb3N2H2 2.09 85.09 0.025
Nb3N2O2 2.61 86.72 0.057
Nb4C3 2.05 78.56 0.020
Nb4C3(OH)2 2.16 93.11 0.060
Nb4C3F2 2.31 85.15 0.026
Nb4C3H2 1.96 82.52 0.013
Nb4C3O2 2.72 85.88 0.050
Nb4N3 1.75 74.12 0.010
Nb4N3(OH)2 2.37 88.31 0.041
Nb4N3F2 1.98 79.48 0.013
Nb4N3O2 2.40 82.98 0.028
Nb5C4(OH)2 0.69 90.09 0.001
Nb5C4F2 2.24 85.49 0.020
Nb5C4O2 2.84 86.66 0.044
NbCrN(NCO)2 5.06 93.23 1.113
NbCrN(NCS)2 20.46 98.71 705.839
NbCrN(OCN)2 4.32 90.88 0.534
NbCrN(SCN)2 5.85 96.01 3.408
NbCrNBr2 5.46 92.56 1.215
NbCrNCl2 4.05 89.72 0.503
NbCrNF2 1.81 75.74 0.022
NbMoN(NCO)2 3.71 89.81 0.280
NbMoN(NCS)2 13.71 98.25 118.025
NbMoN(OCN)2 0.13 68.53 0.000
NbMoN(SCN)2 5.50 95.94 2.613
NbMoNBr2 4.91 92.09 0.809
NbMoNCl2 3.68 88.42 0.302
NbMoN(CN)2 2.61 83.42 0.068
NbMoNF2 1.85 76.19 0.021
NbWN(NCO)2 3.84 89.71 0.225
NbWN(NCS)2 13.92 98.21 99.259
NbWN(OCN)2 4.08 90.16 0.275
NbWN(SCN)2 5.61 95.27 1.707
NbWNBr2 5.22 92.49 0.786
NbWNCl2 3.86 89.33 0.278
NbWN(CN)2 2.15 79.83 0.028
NbWNF2 1.78 75.36 0.014
Sc2C 1.28 64.86 0.013
Sc2C(CN)2 1.99 78.15 0.329
Sc2C(NCO)2 0.67 89.19 0.003
Sc2C(NCS)2 10.49 98.64 108.549
Sc2C(OCI)2 4.37 90.41 0.753
Sc2C(OCN)2 0.81 88.22 0.005
Sc2C(OH)2 1.95 83.10 0.054
Sc2C(SCN)2 4.50 93.81 1.422
Sc2CBr2 3.94 90.21 0.497
Sc2CCl2 3.61 88.48 0.454
Sc2CF2 1.63 73.91 0.020
Sc2CF2 -(model2) 1.95 76.81 0.038
Sc2CF2 -(model3) 1.78 75.14 0.038
Sc2CF2 -(model4) 1.96 78.21 0.059
Sc2CO2 -(model3) 1.80 75.82 0.040
Sc2CO2 -(model4) 1.87 76.41 0.034
Sc2N 1.19 62.03 0.008
Sc2N(OH)2 2.02 82.07 0.049
Sc2NF2 1.58 72.72 0.015
Sc2NF2 -(model3) 1.85 77.27 0.045
Sc2NF2 -(model4) 1.83 76.07 0.032
Sc2NO2 1.77 75.92 0.030
Sc2NO2 -(model2) 2.08 79.52 0.044
Sc3C2 1.57 71.18 0.017
Sc3C2(OH)2 1.70 90.62 0.059
Sc3C2Br2 2.16 85.24 0.032
Sc3C2F2 1.98 82.87 0.035
Sc3C2O2 2.09 81.04 0.054
Sc3N2 1.37 67.57 0.008
Sc3N2(OH)2 1.79 90.80 0.059
Sc3N2F2 1.84 81.19 0.025
Sc3N2O2 2.18 81.39 0.043
Sc4C3 1.63 75.00 0.021
Sc4C3(OH)2 1.88 90.72 0.054
Sc4C3F2 2.06 81.89 0.030
Sc4C3O2 2.47 84.21 0.061
Sc4N3 1.40 67.82 0.007
Sc4N3(OH)2 2.11 89.23 0.060
Sc4N3F2 1.89 78.89 0.018
Sc4N3O2 2.15 81.36 0.034
ScCrC(OCN)2 4.13 90.84 0.634
ScCrC(OH)2 2.54 84.49 0.103
ScCrCF2 1.80 74.93 0.026
ScHfN(SCN)2 4.56 95.12 1.238
ScHfNO2 1.84 76.21 0.017
ScNbCO2 1.88 77.17 0.028
ScTaCO2 1.88 77.24 0.000
ScTiNO2 1.87 76.82 0.030
ScVCO2 1.87 76.22 0.031
ScYC(CN)2 2.19 80.19 0.050
ScYC(NCO)2 3.20 87.96 0.221
ScYC(NCS)2 7.86 97.81 23.799
ScYC(OCI)2 3.26 87.24 0.230
ScYC(OCN)2 3.61 89.65 0.341
ScYC(OH)2 2.11 83.05 0.052
ScYC(SCN)2 4.38 94.58 1.374
ScYCBr2 4.07 91.31 0.536
ScYCCl2 3.14 86.87 0.227
ScYCF2 1.76 75.33 0.025
ScZrN(SCN)2 4.87 95.35 2.081
ScZrNO2 1.84 76.83 0.027
Ta2C 1.79 75.20 0.000
Ta2C(OH)2 2.69 89.40 0.001
Ta2CF2 1.79 75.81 0.000
Ta2CO2 3.00 79.50 0.000
Ta2CrCN 2.39 81.80 0.000
Ta2CrCNO2 3.11 88.04 0.001
Ta2HfCN 2.14 79.74 0.000
Ta2HfCNO2 2.86 88.13 0.001
Ta2MoCN 2.25 81.02 0.000
Ta2MoCNO2 3.01 88.08 0.001
Ta2N 1.61 71.61 0.000
Ta2N(OH)2 2.83 90.78 0.001
Ta2NbCN 2.24 80.80 0.000
Ta2NbCNO2 3.03 87.89 0.001
Ta2NF2 2.14 81.29 0.000
Ta2NH2 1.29 66.92 0.000
Ta2NO2 1.97 77.55 0.000
Ta2TiCN 2.31 81.26 0.000
Ta2TiCNO2 3.05 88.74 0.001
Ta2VCN 2.23 81.09 0.000
Ta2VCNO2 2.96 87.75 0.001
Ta2ZrCN 2.18 80.09 0.000
Ta2ZrCNO2 2.98 87.79 0.001
Ta3C2 2.17 81.02 0.000
Ta3C2(OH)2 1.52 93.77 0.000
Ta3C2F2 2.36 87.86 0.000
Ta3C2H2 1.51 85.16 0.000
Ta3C2O2 2.82 87.15 0.001
Ta3CN 2.04 78.59 0.000
Ta3CNO2 2.95 88.12 0.001
Ta3N2 2.07 78.36 0.000
Ta3N2(OH)2 0.10 86.07 0.000
Ta3N2F2 2.00 90.57 0.000
Ta3N2H2 1.69 84.68 0.000
Ta3N2O2 2.79 88.05 0.000
Ta4C3 2.23 80.90 0.000
Ta4C3(OH)2 2.47 93.66 0.001
Ta4C3F2 2.43 85.97 0.000
Ta4C3H2 1.78 82.88 0.000
Ta4C3O2 2.79 85.91 0.000
Ta4N3 1.88 76.99 0.000
Ta4N3(OH)2 2.47 88.73 0.000
Ta4N3F2 2.07 80.31 0.000
Ta4N3H2 1.77 80.91 0.000
Ta4N3O2 2.51 83.49 0.000
TaCrN(OCN)2 4.04 90.40 0.006
TaCrN(SCN)2 5.43 94.99 0.033
TaCrNBr2 5.70 93.54 0.028
TaCrNCl2 4.21 90.48 0.008
TaCrNF2 1.75 75.19 0.000
TaMoN(NCO)2 3.50 88.93 0.004
TaMoN(NCS)2 11.66 98.11 1.203
TaMoN(SCN)2 3.77 96.20 0.018
TaMoNBr2 4.75 91.82 0.014
TaMoNCl2 3.67 88.40 0.004
TaMoNF2 1.81 75.73 0.000
TaWN(CN)2 2.23 80.36 0.001
TaWN(NCO)2 3.54 89.06 0.004
TaWNBr2 4.91 92.27 0.016
TaWNCl2 4.04 90.03 0.007
Ti0.4Nb1.6C 2.20 82.26 0.100
Ti0.8Nb1.2C 2.57 88.68 0.338
Ti1.2Nb0.8C 3.06 93.89 2.010
Ti1.5Nb0.5C 1.56 80.44 0.067
Ti1.6Nb0.4C 1.70 88.94 0.317
Ti10C9F2 3.96 93.29 0.212
Ti10N9F2 3.11 90.07 0.058
Ti2C 1.41 67.38 0.016
Ti2C(OH)2 2.32 84.98 0.083
Ti2CCI2 1.60 72.69 0.013
Ti2CF2 1.72 73.42 0.018
Ti2CF2-(model2) 2.10 79.11 0.056
Ti2CF2-(model3) 2.05 79.08 0.061
Ti2CF2-(model4) 2.32 82.27 0.121
Ti2CO0.11F1.89 1.93 76.57 0.030
Ti2CO0.44F1.56 1.96 78.08 0.038
Ti2CO0.67F1.33 1.97 78.06 0.038
Ti2CO0.89F1.11 2.00 79.03 0.044
Ti2CO1.33F0.67 2.02 78.76 0.043
Ti2CO2 1.90 76.79 0.032
Ti2CO2-(model2) 2.11 78.35 0.045
Ti2CO2-(model3) 1.96 77.90 0.047
Ti2CrCN 2.70 84.76 0.152
Ti2CrCNO2 3.70 89.07 0.300
Ti2HfCN 2.32 81.99 0.050
Ti2HfCNO2 3.43 88.47 0.147
Ti2MoCN 2.49 83.39 0.090
Ti2MoCNO2 3.55 88.75 0.215
Ti2N 1.27 63.32 0.009
Ti2N(OH)2 2.20 83.76 0.065
Ti2Nb2C3 2.19 81.16 0.041
Ti2NbC2 1.63 72.39 0.013
Ti2NbCN 2.54 83.29 0.092
Ti2NbCNO2 3.62 88.76 0.225
Ti2NF2 1.59 72.04 0.014
Ti2NF2-(model2) 2.14 79.54 0.056
Ti2NO2 1.88 75.99 0.027
Ti2NO2-(model4) 2.07 83.41 0.146
Ti2NS2 1.64 74.29 0.014
Ti2Ta2C3 2.21 81.09 0.000
Ti2TaC2 1.58 71.56 0.000
Ti2TaCN 2.50 82.93 0.001
Ti2TaCNO2 3.53 88.57 0.003
Ti2VC2 1.72 74.40 0.020
Ti2VCN 2.58 84.13 0.131
Ti2VCNO2 3.63 88.72 0.278
Ti2ZrCN 2.44 82.44 0.077
Ti2ZrCNO2 3.51 88.75 0.210
Ti3C2 1.70 74.75 0.023
Ti3C2(O0.13F0.83(OH)1.04) 3.73 94.03 0.889
Ti3C2(O0.1F1.1(OH)0.8) 4.33 94.27 1.311
Ti3C2(O0.7F1.3) 2.83 86.40 0.111
Ti3C2(OH)2 2.58 93.46 0.231
Ti3C2Br2 2.41 86.71 0.048
Ti3C2CI2 2.11 83.05 0.032
Ti3C2F2 2.12 82.07 0.034
Ti3C2O2 2.48 85.18 0.075
Ti3C2Se2 1.76 83.19 0.014
Ti3C2Te2 1.49 83.94 0.007
Ti3CN 2.46 83.31 0.112
Ti3CNF2 3.84 89.68 0.417
Ti3CNO2 3.77 89.81 0.366
Ti3N2(OH)3 2.35 92.91 0.147
Ti3N2 1.47 70.16 0.011
Ti3N2F2 1.96 81.75 0.024
Ti3N2H2 2.32 85.45 0.062
Ti3N2O2 2.81 85.97 0.096
Ti4C3 1.74 74.43 0.019
Ti4C3(OH)2 2.63 90.05 0.111
Ti4C3F2 2.07 80.35 0.024
Ti4C3H2 2.35 85.60 0.056
Ti4C3O2 2.42 83.27 0.048
Ti4N3 1.45 69.19 0.007
Ti4N3(OH)2 3.42 89.03 0.163
Ti4N3F2 1.92 79.06 0.016
Ti4N3H2 2.06 80.70 0.023
Ti4N3O2 2.17 80.95 0.029
Ti5C4 (OH)2 3.68 92.29 0.280
Ti5C4F2 2.64 83.86 0.052
Ti5C4O2 2.71 85.05 0.055
Ti5N4F2 2.34 81.93 0.028
Ti6C5F2 3.56 89.76 0.154
Ti6N5F2 2.91 89.37 0.077
Ti7C6F2 3.83 92.06 0.207
Ti7N6F2 3.07 90.77 0.089
Ti8C7F2 3.96 94.02 0.297
Ti8N7F2 3.09 91.34 0.085
Ti9C8F2 3.93 92.68 0.202
Ti9N8F2 2.98 88.27 0.048
TiCrCO2 1.94 77.02 0.031
TiHfCO2 2.14 81.01 0.028
TiHfN(NO)2 1.78 74.79 0.013
TiMoCO2 1.79 75.37 0.018
TiNbC 1.30 64.20 0.011
TiVC 1.31 65.97 0.016
TiWCO2 1.81 75.48 0.013
TiZrCO2 2.01 78.79 0.036
V2C 1.55 69.52 0.019
V2C(OH)2 2.48 84.67 0.090
V2CBr2 1.51 71.30 0.007
V2CF(OH) 1.92 77.49 0.032
V2CF2 1.73 74.39 0.019
V2CO2 2.09 78.32 0.038
V2CrCN 2.72 85.07 0.154
V2CrCNO2 3.69 89.70 0.298
V2HfCN 2.36 82.30 0.051
V2HfCNO2 3.30 88.75 0.126
V2MoCN 2.57 83.49 0.092
V2MoCNO2 3.49 88.97 0.200
V2N 1.33 65.33 0.010
V2N(OH)2 2.14 81.27 0.050
V2Nb2C3 2.24 81.24 0.042
V2NbCN 2.56 83.53 0.094
V2NbCNO2 3.81 90.31 0.271
V2NF2 1.60 71.96 0.014
V2NO2 1.86 76.37 0.027
V2Ta2C3 2.09 80.10 0.000
V2TaC2 2.12 80.34 0.001
V2TaCN 2.49 83.38 0.001
V2TaCNO2 3.44 88.74 0.003
V2Ti2C3 2.39 82.55 0.075
V2TiC2 2.27 81.81 0.079
V2TiCN 2.62 84.13 0.130
V2TiCNO2 3.69 89.46 0.286
V2ZrCN 2.41 88.63 0.161
V2ZrCNO2 3.43 88.89 0.189
V3C2 1.67 74.00 0.019
V3C2(OH)2 3.03 94.52 0.386
V3C2Br2 1.93 83.39 0.017
V3C2CI2 2.70 86.98 0.090
V3C2F2 2.33 85.99 0.054
V3C2O2 2.70 86.13 0.092
V3CN 2.46 84.05 0.114
V3CNO2 3.83 89.65 0.356
V3N2 1.56 71.71 0.010
V3N2(OH)2 2.53 98.25 1.249
V3N2F2 2.22 85.79 0.040
V3N2H2 2.36 85.53 0.060
V3N2O2 3.78 89.79 0.334
V4C3 1.90 76.44 0.024
V4C3(OH)2 3.33 92.73 0.267
V4C3F2 2.20 81.06 0.026
V4C3H2 1.89 80.64 0.018
V4C3O2 2.56 83.38 0.050
V4N3 1.56 71.16 0.010
V4N3(OH)2 2.73 87.15 0.072
V4N3F2 1.89 77.48 0.015
V4N3H2 1.75 77.06 0.011
V4N3O2 2.24 80.28 0.027
VCrN(NCS)2 17.24 98.27 345.486
VCrN(SCN)2 6.18 96.19 4.918
VCrNBr2 6.18 93.88 2.405
VCrNF2 1.70 75.04 0.020
VMoN(NCO)2 3.88 90.33 0.385
VMoN(NCS)2 14.87 98.26 180.522
VMoN(OCN)2 4.19 90.81 0.502
VMoN(SCN)2 5.59 95.90 3.100
VMoNBr2 5.72 93.55 1.622
VMoNCI2 4.31 90.52 0.623
VNbC 1.29 65.19 0.011
VNbCF2-(model4) 1.85 77.19 0.031
VWN(NCO)2 3.51 89.01 0.194
VWN(OCN)2 4.12 90.28 0.325
VWNBr2 5.20 92.50 0.853
VWNCI2 4.30 90.55 0.457
VWNF2 1.74 74.40 0.012
W1.33C 7.16 99.11 387.067
W1.33C(OH)2 2.55 84.87 0.057
W1.33CO2 2.11 81.27 0.031
W2C 1.83 76.32 0.013
W2C(OH)2 2.98 90.46 0.087
W2CCl2 3.97 89.73 0.263
W2CF2 2.11 81.30 0.014
W2CO2 1.77 81.34 0.015
W2Hf2C3O2 2.84 87.69 0.034
W2HfC2 1.60 72.40 0.005
W2HfC2O2 3.19 89.69 0.071
W2N 1.47 68.56 0.005
W2N(OH)2 3.09 92.63 0.139
W2NF2 2.13 81.70 0.014
W2NO2 2.32 82.40 0.021
W2Ti2C3O2 2.89 86.44 0.042
W2TiC2O2 3.20 89.04 0.086
W2Zr2C3O2 2.80 88.03 0.044
W2ZrC2 1.64 72.52 0.006
W2ZrC2O2 3.28 89.91 0.091
W3C2 2.30 65.24 0.004
W3C2(OH)2 3.46 93.02 0.151
W3C2F2 2.17 91.09 0.027
W3C2O2 3.01 89.37 0.055
W3N2 3.34 67.81 0.005
W3N2(OH)2 0.02 50.00 0.000
W3N2F2 1.82 91.74 0.017
W3N2O2 3.34 88.66 0.072
W4C3 2.22 81.13 0.017
W4C3(OH)2 2.60 90.68 0.040
W4C3F2 2.18 81.74 0.010
W4C3H2 2.27 81.70 0.013
W4C3O2 2.81 85.19 0.028
W4N3 2.66 84.02 0.031
W4N3(OH)2 3.30 88.81 0.052
W4N3F2 2.42 82.17 0.017
W4N3H2 2.15 79.42 0.008
W4N3O2 2.04 78.81 0.009
WCrC 1.44 67.50 0.007
WCrCO2-(model4) 2.04 77.80 0.020
Y2C 1.40 67.79 0.011
Y2C(CN)2 2.46 83.87 0.071
Y2C(NCO)2 3.13 88.88 0.214
Y2C(NCS)2 3.68 97.57 2.090
Y2C(OCI)2 3.79 89.64 0.354
Y2C(OCN)2 3.30 88.67 0.228
Y2C(OH)2 1.75 81.63 0.026
Y2C(SCN)2 4.17 94.87 1.206
Y2CBr2 3.45 89.16 0.255
Y2CCl2 3.17 88.02 0.234
Y2CF2 1.75 76.56 0.021
Y2CO2 2.15 81.28 0.057
Y2N 1.36 66.11 0.008
Y2N(OH)2 1.81 81.94 0.027
Y2NF2 1.69 75.41 0.016
Y2NO2 2.03 79.68 0.042
Y3C2 1.90 78.47 0.020
Y3C2(OH)2 0.55 90.49 0.002
Y3C2F2 2.20 86.86 0.047
Y3C2O2 2.29 91.94 0.089
Y3N2 1.76 76.54 0.013
Y3N2(OH)2 2.19 92.36 0.086
Y3N2F2 2.43 86.62 0.051
Y3N2O2 2.23 90.48 0.063
Y4C3 1.80 76.85 0.017
Y4C3(OH)2 0.63 87.51 0.001
Y4C3F2 2.45 86.60 0.046
Y4C3O2 3.18 89.47 0.152
Y4N3 1.57 71.73 0.008
Y4N3(OH)2 2.13 87.98 0.035
Y4N3F2 2.25 81.84 0.030
Y4N3O2 2.35 83.78 0.034
YCrC(NCO)2 3.44 89.51 0.283
YCrC(NCS)2 10.01 98.10 50.881
YCrC(OCN)2 3.57 90.06 0.328
YCrC(OH)2 2.49 85.50 0.082
YCrCBr2 4.43 91.46 0.650
YCrCCl2 3.52 88.30 0.331
YCrCF2 2.01 78.13 0.031
YHfN(SCN)2 4.60 93.86 0.871
YHfNO2 1.87 79.43 0.018
YMoN(NO)2 1.79 74.92 0.016
YNbCO2 1.91 77.83 0.027
YTaCO2 1.92 77.94 0.000
YTiN(NO)2 1.96 77.30 0.028
YTiNO2 1.91 78.19 0.027
YVCO2 1.85 77.16 0.029
YVNF2 1.89 77.69 0.024
YZrNO2 1.98 78.91 0.026
Zr2C 1.25 64.32 0.008
Zr2C(OH)2 2.10 83.76 0.038
Zr2CF2 1.73 75.00 0.015
Zr2CF2-(model2) 1.87 76.89 0.021
Zr2CF2-(model3) 1.72 74.87 0.023
Zr2CO2 1.98 78.58 0.030
Zr2CrCN 2.25 81.08 0.046
Zr2CrCNO2 3.15 87.85 0.114
Zr2HfCN 2.03 78.91 0.021
Zr2HfCNO2 2.86 88.53 0.075
Zr2MoCN 2.17 80.15 0.034
Zr2MoCNO2 3.02 87.94 0.092
Zr2N 1.42 67.86 0.010
Zr2N(OH)2 2.01 84.25 0.037
Zr2NbCN 2.17 80.13 0.034
Zr2NbCNO2 3.04 88.04 0.096
Zr2NF2 1.63 73.77 0.012
Zr2NF2-(model2) 1.82 75.34 0.022
Zr2NF2-(model4) 1.90 76.38 0.019
Zr2NO2 1.88 76.69 0.021
Zr2TaCN 2.12 80.08 0.001
Zr2TaCNO2 2.94 87.82 0.002
Zr2TiCN 2.21 80.61 0.042
Zr2TiCNO2 3.05 88.01 0.112
Zr2VCN 2.17 80.29 0.041
Zr2VCNO2 3.03 87.78 0.105
Zr3C2 1.85 76.29 0.019
Zr3C2(OH)2 2.82 92.86 0.165
Zr3C2F2 2.15 83.46 0.027
Zr3C2H2 1.63 85.77 0.016
Zr3C2O2 3.00 86.87 0.073
Zr3CN 2.01 79.93 0.030
Zr3CNO2 3.00 87.61 0.110
Zr3N2(OH)3 3.02 92.87 0.196
Zr3N2 1.67 74.40 0.011
Zr3N2F2 1.93 84.82 0.021
Zr3N2H2 1.80 85.51 0.018
Zr3N2O2 2.49 85.47 0.050
Zr4C3 1.89 77.68 0.018
Zr4C3(OH)2 1.91 91.25 0.039
Zr4C3F2 1.89 72.64 0.021
Zr4C3H2 2.57 86.51 0.043
Zr4C3O2 2.73 85.85 0.056
Zr4N3 1.67 73.77 0.009
Zr4N3(OH)2 2.04 90.83 0.038
Zr4N3F2 2.05 81.58 0.015
Zr4N3O2 2.46 83.95 0.033
ZrCrNO2 1.97 78.11 0.026
ZrHfCO2 1.89 78.45 0.017
ZrMoCO2 1.70 74.23 0.013