Table 2. CO2/H2 mixture adsorption performance of MXene structures at PTSA conditions.

MXene CO2/H2 Selectivity %R APS
1 bar 250°C PTSA PTSA
(CrV)3C2 2.08 98.40 0.954
(Mo0.66Y0.33)2CO2 1.94 97.80 0.316
(TiV)3C2 2.05 98.50 1.129
(TiV)C(OH)2 2.48 97.44 0.358
(TiV)CF2 1.78 97.66 0.430
(TiV)CO2 1.91 97.71 0.430
(W0.66Y0.33)2CO2 3.64 99.48 5.152
Cr2C 1.59 97.19 0.325
Cr2C(OH)2 2.38 98.34 0.878
Cr2CBr2 5.04 99.24 17.147
Cr2CCl2 4.02 99.04 8.844
Cr2CF2 1.70 97.32 0.238
Cr2CFCl 2.16 98.02 0.629
Cr2CH2 1.43 96.98 0.148
Cr2CO2 2.32 98.17 0.750
Cr2CS2 8.09 99.40 164.814
Cr2HfCN 2.53 98.41 0.817
Cr2HfCNO2 3.65 98.95 2.438
Cr2MoCN 2.68 98.57 1.551
Cr2MoCNO2 3.82 98.95 3.609
Cr2N 1.41 96.66 0.148
Cr2N(OH)2 2.27 98.29 0.720
Cr2Nb2C3 2.28 98.24 0.595
Cr2NbCN 2.73 98.66 1.778
Cr2NbCNO2 3.84 98.99 3.911
Cr2NF2 1.59 97.15 0.170
Cr2NH2 1.52 97.16 0.162
Cr2NO2 1.81 97.62 0.326
Cr2Ta2C3 2.14 98.08 0.004
Cr2TaC2 1.59 97.30 0.002
Cr2TaCN 2.65 98.52 0.017
Cr2TaCNO2 3.73 98.95 0.050
Cr2Ti2C3 2.43 98.36 1.052
Cr2TiC2 1.73 97.52 0.272
Cr2TiC2(OH)2 3.98 96.66 0.298
Cr2TiC2F2 3.49 98.98 4.272
Cr2TiC2O2 3.62 98.96 3.846
Cr2TiCN 2.85 98.69 2.530
Cr2TiCNO2 4.02 99.01 5.292
Cr2V2C3 2.43 98.41 1.092
Cr2VC2 1.78 97.50 0.270
Cr2VCN 2.85 98.77 2.814
Cr2VCNO2 3.99 98.99 5.066
Cr2ZrCN 2.55 98.70 1.815
Cr2ZrCNO2 3.85 99.25 7.985
Cr3C2 1.91 97.77 0.444
Cr3C2(OH)2 2.75 99.09 1.920
Cr3C2F2 2.16 98.15 0.385
Cr3C2H2 2.32 98.34 0.623
Cr3C2O2 2.59 99.67 13.527
Cr3CN 2.76 98.70 2.422
Cr3CNO2 5.48 99.12 7.311
Cr3N2 1.61 97.20 0.148
Cr3N2(OH)2 5.69 97.17 1.047
Cr3N2H2 5.69 97.31 0.782
Cr3N2O2 2.46 98.30 1.047
Cr4C3 2.85 98.55 0.428
Cr4C3(OH)2 1.96 98.08 1.056
Cr4C3F2 2.80 97.58 0.250
Cr4C3H2 2.17 98.08 0.364
Cr4C3O2 2.50 98.32 0.574
Cr4N3 1.54 97.18 0.153
Cr4N3(OH)2 2.58 98.61 0.708
Cr4N3F2 1.86 97.68 0.170
Cr4N3H2 1.98 97.85 0.230
Cr4N3O2 2.16 98.03 0.312
CrMoCF2 1.79 97.53 0.270
CrWCF2 1.93 97.70 0.238
Hf2C 1.55 97.22 0.118
Hf2C(OH)2 2.13 98.46 0.305
Hf2CF2 1.71 97.58 0.115
Hf2CF2  -(model2) 1.76 97.55 0.132
Hf2CF2  -(model3) 1.63 97.32 0.144
Hf2CF2  -(model4) 1.61 97.29 0.126
Hf2CO2 2.05 97.93 0.244
Hf2CO2  -(model2) 1.86 97.68 0.128
Hf2CO2  -(model3) 1.71 97.39 0.149
Hf2CO2  -(model4) 1.74 97.54 0.179
Hf2CrCN 2.12 98.06 0.298
Hf2CrCNO2 2.90 98.74 0.689
Hf2MoCN 2.06 98.55 0.536
Hf2MoCNO2 2.86 99.32 2.542
Hf2N 1.48 96.86 0.078
Hf2N(OH)2 2.27 98.68 0.385
Hf2NbCN 2.07 97.92 0.225
Hf2NbCNO2 2.84 98.76 0.628
Hf2NF2 1.80 97.55 0.098
Hf2NF2  -(model2) 1.81 97.38 0.138
Hf2NF2  -(model4) 1.90 97.88 0.283
Hf2NO2 1.94 97.77 0.181
Hf2TaCN 2.05 97.92 0.006
Hf2TaCNO2 2.80 98.86 0.018
Hf2TiCN 2.08 97.99 0.271
Hf2TiCNO2 2.87 98.73 0.659
Hf2VCN 2.09 97.94 0.263
Hf2VCNO2 2.86 98.72 0.656
Hf2ZrCN 1.99 97.82 0.199
Hf2ZrCNO2 2.78 98.79 0.609
Hf3C2 1.91 97.76 0.157
Hf3C2(OH)2 1.65 99.21 0.248
Hf3C2F2 2.23 98.19 0.172
Hf3C2H2 1.19 98.18 0.032
Hf3C2O2 2.72 98.61 0.450
Hf3CN 1.95 97.79 0.156
Hf3CNO2 2.82 98.72 0.594
Hf3N2 1.73 97.50 0.086
Hf3N2(OH)2 1.26 99.21 0.105
Hf3N2F2 1.93 98.49 0.140
Hf3N2H2 1.51 98.48 0.069
Hf3N2O2 2.52 98.49 0.315
Hf4C3 1.70 97.57 0.073
Hf4C3(OH)2 2.30 98.63 0.245
Hf4C3F2 2.27 98.26 0.159
Hf4C3H2 1.48 98.36 0.049
Hf4C3O2 2.76 98.58 0.378
Hf4N3 1.69 97.43 0.065
Hf4N3(OH)2 2.18 99.01 0.253
Hf4N3F2 2.07 98.07 0.102
Hf4N3H2 1.59 98.06 0.043
Hf4N3O2 2.50 98.39 0.238
HfCrNO2 1.95 97.79 0.221
Mn2C 1.56 97.25 0.323
Mn2C(OH)2 2.35 98.30 0.790
Mn2CF2 1.70 97.44 0.224
Mn2CO2 1.91 97.76 0.400
Mn2N 1.40 96.63 0.130
Mn2N(OH)2 1.99 98.01 0.449
Mn2NF2 1.53 97.12 0.155
Mn2NO2 1.84 97.65 0.314
Mn3C2 1.91 97.76 0.436
Mn3C2(OH)2 2.96 99.08 1.986
Mn3C2F2 2.11 98.15 0.362
Mn3C2O2 2.62 98.40 0.772
Mn3N2 1.62 97.26 0.221
Mn3N2(OH)2 2.58 99.13 1.471
Mn3N2F2 1.94 97.91 0.238
Mn4C3 1.97 97.85 0.407
Mn4C3(OH)2 3.00 98.90 1.369
Mn4C3F2 2.14 98.01 0.274
Mn4C3O2 2.39 98.20 0.458
Mn4N3 1.85 97.60 0.187
Mn4N3(OH)2 2.87 98.83 1.047
Mn4N3O2 2.13 98.01 0.282
Mo1.33C 1.71 98.09 0.785
Mo2C 1.68 97.46 0.275
Mo2C(NCS)2 13.01 99.38 356.236
Mo2C(OCN)2 4.25 99.10 6.141
Mo2C(OH)2 2.08 98.11 0.389
Mo2C(SCN)2 5.28 99.49 22.417
Mo2CBr2 4.78 99.19 9.496
Mo2CCl2 3.75 98.94 4.236
Mo2CF2 1.65 97.28 0.163
Mo2CF2  -(model4) 1.91 97.77 0.401
Mo2CO2 2.23 98.20 0.452
Mo2CO2  -(model4) 1.88 97.67 0.251
Mo2CrCN 2.53 98.43 0.982
Mo2CrCNO2 3.38 98.82 1.898
Mo2CS2 7.89 88.15 0.114
Mo2Hf2C3O2 2.79 98.70 0.465
Mo2HfC2   1.53 97.08 0.075
Mo2HfC2O2 2.88 98.88 0.854
Mo2HfCN 2.28 98.13 0.392
Mo2HfCNO2 3.27 98.81 1.192
Mo2N 1.58 97.14 0.151
Mo2N(OH)2 3.06 99.12 2.110
Mo2Nb2C3   2.14 98.10 0.354
Mo2NbC2   1.57 97.22 0.106
Mo2NbCN 2.42 98.30 0.624
Mo2NbCNO2 3.35 98.83 1.633
Mo2NF2 2.07 98.08 0.254
Mo2NO2 2.19 98.09 0.371
Mo2ScC2   1.58 97.27 0.134
Mo2ScC2O2 2.88 98.83 1.120
Mo2Ta2C3   2.10 97.95 0.003
Mo2TaCN 2.34 98.24 0.010
Mo2TaCNO2 3.30 98.79 0.028
Mo2TaC2   1.53 97.16 0.002
Mo2Ti2C3   2.32 98.21 0.589
Mo2Ti2C3(OH)1.5F0.5 3.31 99.02 1.898
Mo2Ti2C3O1.5F0.5 2.72 98.45 0.630
Mo2Ti2C3O2 2.76 98.63 0.718
Mo2TiC2   1.62 97.27 0.140
Mo2TiC2(O1.5F0.5) 1.82 99.45 2.484
Mo2TiC2(OH)2   3.50 99.29 3.835
Mo2TiC2F2 2.99 98.71 1.552
Mo2TiC2O2 2.94 98.68 1.032
Mo2TiCN 2.49 98.36 0.868
Mo2TiCNO2 3.34 98.82 1.850
Mo2V2C3   2.29 98.26 0.582
Mo2VC2   1.62 97.29 0.138
Mo2VCN 2.44 98.36 0.848
Mo2VCNO2 3.33 98.79 1.753
Mo2Zr2C3O2 2.75 98.72 0.645
Mo2ZrC2 1.53 97.20 0.102
Mo2ZrC2O2 3.04 98.92 1.268
Mo2ZrCN 2.32 98.21 0.546
Mo2ZrCNO2 3.26 98.81 1.528
Mo3C2 2.19 98.04 0.373
Mo3C2(OH)2 0.68 99.26 0.032
Mo3C2F2 2.27 98.90 0.447
Mo3C2H2   2.59 98.72 0.715
Mo3C2O2 3.41 99.03 1.757
Mo3CN 2.32 98.28 0.591
Mo3N2 1.88 97.64 0.163
Mo3N2(OH)2 0.19 98.80 0.001
Mo3N2F2 2.07 98.98 0.362
Mo3N2H2 2.14 98.07 0.246
Mo3N2O2 2.77 99.10 1.044
Mo4C3 2.14 98.11 0.377
Mo4C3(OH)2 2.61 99.00 0.745
Mo4C3F2 2.19 98.09 0.212
Mo4C3O2 2.70 98.50 0.522
Mo4N3 1.80 97.55 0.138
Mo4N3(OH)2 2.36 98.48 0.345
Mo4N3F2 1.92 97.70 0.131
Mo4N3H2 1.94 97.97 0.113
Mo4N3O2 2.10 97.95 0.215
MoCrC 1.42 96.67 0.150
MoCrCO2  -(model4) 2.02 97.82 0.381
MoWC 1.38 96.58 0.079
MoWC(NCO)2 3.88 99.04 3.360
MoWC(OCN)2 4.23 99.10 4.674
MoWC(SCN)2 5.32 99.45 17.524
MoWCCl2 3.89 99.03 4.592
MoWCF2 0.62 97.33 0.034
MoWCO2-(model2) 2.05 97.84 0.233
Nb0.4V1.6C 2.76 99.51 50.564
Nb0.8V1.2C 1.98 98.98 5.105
Nb1.2V0.8C 1.88 98.44 1.689
Nb1.33C 12.64 99.34 534.930
Nb1.6V0.4C 1.65 97.91 0.644
Nb2C 1.65 97.31 0.250
Nb2C(OH)2 2.17 98.46 0.548
Nb2CF2 1.73 97.52 0.190
Nb2CO2 2.04 97.88 0.366
Nb2CrCN 2.52 98.42 0.986
Nb2CrCNO2 3.42 98.88 1.959
Nb2HfCN 2.23 98.14 0.399
Nb2HfCNO2 3.16 98.83 1.061
Nb2MoCN 2.41 98.28 0.664
Nb2MoCNO2 3.36 98.87 1.566
Nb2N 1.45 96.94 0.152
Nb2N(OH)2   2.25 98.19 0.513
Nb2NF2 1.94 97.95 0.235
Nb2NH2   1.31 96.70 0.078
Nb2NO2 1.94 97.74 0.296
Nb2Ta2C3 2.09 97.99 0.004
Nb2TaCN 2.33 98.26 0.011
Nb2TaCNO2 3.28 98.84 0.027
Nb2TiCN 2.39 98.36 0.846
Nb2TiCNO2 3.50 98.92 2.052
Nb2VCN 2.41 98.32 0.814
Nb2VCNO2 3.34 98.84 1.746
Nb2W2C3 2.21 98.17 0.285
Nb2Zr2C3 2.10 98.04 0.337
Nb2ZrCN 2.28 98.18 0.554
Nb2ZrCNO2 3.12 98.82 1.278
Nb3C2 2.03 97.94 0.368
Nb3C2(OH)2 1.92 99.26 0.654
Nb3C2F2 2.20 98.42 0.352
Nb3C2H2 1.77 98.51 0.206
Nb3C2O2 2.75 98.66 0.865
Nb3CN 2.22 98.26 0.582
Nb3CNO2 3.26 98.85 1.484
Nb3N2 1.86 97.62 0.171
Nb3N2(OH)2 0.31 99.00 0.003
Nb3N2F2 2.02 98.92 0.355
Nb3N2H2 2.09 98.48 0.282
Nb3N2O2 2.61 98.65 0.668
Nb4C3 2.05 97.92 0.279
Nb4C3(OH)2 2.16 99.27 0.620
Nb4C3F2 2.31 98.47 0.291
Nb4C3H2 1.96 98.20 0.155
Nb4C3O2 2.72 98.58 0.608
Nb4N3 1.75 97.45 0.140
Nb4N3(OH)2 2.37 98.79 0.457
Nb4N3F2 1.98 98.30 0.290
Nb4N3O2 2.40 98.30 0.351
Nb5C4(OH)2 0.69 98.99 0.014
Nb5C4F2 2.24 98.51 0.225
Nb5C4O2 2.84 98.67 0.533
NbCrN(NCO)2 5.06 99.28 14.508
NbCrN(NCS)2 20.46 99.18 863.647
NbCrN(OCN)2 4.32 99.09 7.274
NbCrN(SCN)2 5.85 99.50 36.257
NbCrNBr2 5.46 99.26 19.146
NbCrNCl2 4.05 99.03 7.423
NbCrNF2 1.81 97.62 0.298
NbMoN(NCO)2 3.71 98.99 3.622
NbMoN(NCS)2 13.71 99.33 349.546
NbMoN(OCN)2 0.13 96.47 0.000
NbMoN(SCN)2 5.50 99.50 28.246
NbMoNBr2 4.91 99.23 12.283
NbMoNCl2 3.68 98.94 4.519
NbMoN(CN)2 2.61 98.39 0.895
NbMoNF2 1.85 97.63 0.272
NbWN(NCO)2 3.84 98.98 2.962
NbWN(NCS)2 13.92 99.30 280.626
NbWN(OCN)2 4.08 99.03 3.705
NbWN(SCN)2 5.61 99.44 19.417
NbWNBr2 5.22 99.25 11.913
NbWNCl2 3.86 99.01 4.102
NbWN(CN)2 2.15 98.02 0.366
NbWNF2 1.78 97.55 0.191
Sc2C 1.28 96.44 0.189
Sc2C(CN)2 1.99 97.84 0.663
Sc2C(NCO)2 0.67 98.93 0.038
Sc2C(NCS)2 10.49 99.59 447.078
Sc2C(OCI)2 4.37 99.10 11.741
Sc2C(OCN)2 0.81 98.79 0.052
Sc2C(OH)2 1.95 98.27 0.627
Sc2C(SCN)2 4.50 99.33 16.467
Sc2CBr2 3.94 99.05 6.885
Sc2CCl2 3.61 98.89 6.087
Sc2CF2 1.63 97.35 0.260
Sc2CF2 -(model2) 1.95 97.71 0.511
Sc2CF2 -(model3) 1.78 97.53 0.503
Sc2CF2 -(model4) 1.96 97.86 0.782
Sc2CO2 -(model3) 1.80 97.60 0.537
Sc2CO2 -(model4) 1.87 97.65 0.445
Sc2N 1.19 96.16 0.122
Sc2N(OH)2 2.02 98.16 0.577
Sc2NF2 1.58 97.23 0.203
Sc2NF2 -(model3) 1.85 97.75 0.589
Sc2NF2 -(model4) 1.83 97.64 0.428
Sc2NO2 1.77 97.59 0.396
Sc2NO2 -(model2) 2.08 97.94 0.548
Sc3C2 1.57 97.08 0.252
Sc3C2(OH)2 1.70 99.02 0.616
Sc3C2Br2 2.16 98.49 0.368
Sc3C2F2 1.98 98.22 0.389
Sc3C2O2 2.09 98.12 0.692
Sc3N2 1.37 96.72 0.120
Sc3N2(OH)2 1.79 99.04 0.619
Sc3N2F2 1.84 98.07 0.288
Sc3N2O2 2.18 98.12 0.521
Sc4C3 1.63 97.50 0.279
Sc4C3(OH)2 1.88 99.03 0.570
Sc4C3F2 2.06 98.15 0.348
Sc4C3O2 2.47 98.41 0.742
Sc4N3 1.40 96.77 0.100
Sc4N3(OH)2 2.11 98.87 0.639
Sc4N3F2 1.89 97.84 0.218
Sc4N3O2 2.15 98.12 0.416
ScCrC(OCN)2 4.13 99.09 8.443
ScCrC(OH)2 2.54 98.45 1.274
ScCrCF2 1.80 97.51 0.356
ScHfN(SCN)2 4.56 99.44 13.506
ScHfNO2 1.84 97.62 0.226
ScNbCO2 1.88 97.71 0.357
ScTaCO2 1.88 97.73 0.004
ScTiNO2 1.87 97.70 0.393
ScVCO2 1.87 97.63 0.408
ScYC(CN)2 2.19 98.02 0.631
ScYC(NCO)2 3.20 98.81 2.773
ScYC(NCS)2 7.86 99.58 170.498
ScYC(OCI)2 3.26 98.78 3.139
ScYC(OCN)2 3.61 98.97 4.300
ScYC(OH)2 2.11 98.28 0.625
ScYC(SCN)2 4.38 99.40 15.284
ScYCBr2 4.07 99.13 6.930
ScYCCl2 3.14 98.73 2.985
ScYCF2 1.76 97.55 0.338
ScZrN(SCN)2 4.87 99.46 22.420
ScZrNO2 1.84 97.70 0.354
Ta2C 1.79 97.55 0.002
Ta2C(OH)2 2.69 98.90 0.008
Ta2CF2 1.79 97.57 0.001
Ta2CO2 3.00 97.97 0.003
Ta2CrCN 2.39 98.26 0.005
Ta2CrCNO2 3.11 98.79 0.011
Ta2HfCN 2.14 98.03 0.004
Ta2HfCNO2 2.86 98.79 0.009
Ta2MoCN 2.25 98.18 0.005
Ta2MoCNO2 3.01 98.80 0.010
Ta2N 1.61 97.18 0.001
Ta2N(OH)2 2.83 99.03 0.010
Ta2NbCN 2.24 98.16 0.004
Ta2NbCNO2 3.03 98.77 0.010
Ta2NF2 2.14 98.09 0.002
Ta2NH2 1.29 96.62 0.000
Ta2NO2 1.97 97.78 0.002
Ta2TiCN 2.31 98.20 0.005
Ta2TiCNO2 3.05 98.86 0.011
Ta2VCN 2.23 98.18 0.005
Ta2VCNO2 2.96 98.76 0.010
Ta2ZrCN 2.18 98.07 0.004
Ta2ZrCNO2 2.98 98.76 0.009
Ta3C2 2.17 98.16 0.003
Ta3C2(OH)2 1.52 99.35 0.002
Ta3C2F2 2.36 98.75 0.003
Ta3C2H2 1.51 98.47 0.001
Ta3C2O2 2.82 98.71 0.006
Ta3CN 2.04 97.94 0.002
Ta3CNO2 2.95 98.79 0.007
Ta3N2 2.07 97.86 0.001
Ta3N2(OH)2 0.10 98.57 0.000
Ta3N2F2 2.00 99.01 0.002
Ta3N2H2 1.69 98.42 0.001
Ta3N2O2 2.79 98.78 0.005
Ta4C3 2.23 98.15 0.002
Ta4C3(OH)2 2.47 99.33 0.006
Ta4C3F2 2.43 98.57 0.002
Ta4C3H2 1.78 98.23 0.001
Ta4C3O2 2.79 98.60 0.004
Ta4N3 1.88 97.73 0.001
Ta4N3(OH)2 2.47 98.83 0.003
Ta4N3F2 2.07 98.00 0.001
Ta4N3H2 1.77 98.04 0.001
Ta4N3O2 2.51 98.36 0.003
TaCrN(OCN)2 4.04 99.04 0.077
TaCrN(SCN)2 5.43 99.53 0.353
TaCrNBr2 5.70 99.32 0.402
TaCrNCl2 4.21 99.09 0.110
TaCrNF2 1.75 97.55 0.003
TaMoN(NCO)2 3.50 98.90 0.045
TaMoN(NCS)2 11.66 99.42 4.868
TaMoN(SCN)2 3.77 99.58 0.190
TaMoNBr2 4.75 99.19 0.195
TaMoNCl2 3.67 98.89 0.059
TaMoNF2 1.81 97.59 0.004
TaWN(CN)2 2.23 98.06 0.007
TaWN(NCO)2 3.54 98.91 0.045
TaWNBr2 4.91 99.24 0.243
TaWNCl2 4.04 99.05 0.095
Ti0.4Nb1.6C 2.20 98.28 1.301
Ti0.8Nb1.2C 2.57 98.93 4.438
Ti1.2Nb0.8C 3.06 99.37 22.094
Ti1.5Nb0.5C 1.56 98.00 0.794
Ti1.6Nb0.4C 1.70 98.73 2.718
Ti10C9F2 3.96 99.43 3.885
Ti10N9F2 3.11 98.94 0.643
Ti2C 1.41 96.69 0.222
Ti2C(OH)2 2.32 98.46 0.970
Ti2CCI2 1.60 97.23 0.166
Ti2CF2 1.72 97.30 0.234
Ti2CF2-(model2) 2.10 97.96 0.746
Ti2CF2-(model3) 2.05 97.95 0.809
Ti2CF2-(model4) 2.32 98.30 1.629
Ti2CO0.11F1.89 1.93 97.66 0.402
Ti2CO0.44F1.56 1.96 97.83 0.493
Ti2CO0.67F1.33 1.97 97.83 0.502
Ti2CO0.89F1.11 2.00 97.96 0.583
Ti2CO1.33F0.67 2.02 97.91 0.563
Ti2CO2 1.90 97.68 0.421
Ti2CO2-(model2) 2.11 97.86 0.581
Ti2CO2-(model3) 1.96 97.83 0.621
Ti2CrCN 2.70 98.59 2.189
Ti2CrCNO2 3.70 98.95 4.092
Ti2HfCN 2.32 98.28 0.678
Ti2HfCNO2 3.43 98.86 1.888
Ti2MoCN 2.49 98.43 1.248
Ti2MoCNO2 3.55 98.91 2.839
Ti2N 1.27 96.31 0.131
Ti2N(OH)2 2.20 98.34 0.771
Ti2Nb2C3 2.19 98.20 0.554
Ti2NbC2 1.63 97.22 0.171
Ti2NbCN 2.54 98.43 1.282
Ti2NbCNO2 3.62 98.90 2.951
Ti2NF2 1.59 97.18 0.185
Ti2NF2-(model2) 2.14 98.02 0.760
Ti2NO2 1.88 97.56 0.341
Ti2NO2-(model4) 2.07 98.41 1.965
Ti2NS2 1.64 97.39 0.183
Ti2Ta2C3 2.21 98.17 0.005
Ti2TaC2 1.58 97.15 0.002
Ti2TaCN 2.50 98.40 0.014
Ti2TaCNO2 3.53 98.89 0.037
Ti2VC2 1.72 97.44 0.267
Ti2VCN 2.58 98.52 1.863
Ti2VCNO2 3.63 98.90 3.693
Ti2ZrCN 2.44 98.32 1.048
Ti2ZrCNO2 3.51 98.89 2.683
Ti3C2 1.70 97.48 0.307
Ti3C2(O0.13F0.83(OH)1.04) 3.73 99.32 8.746
Ti3C2(O0.1F1.1(OH)0.8) 4.33 99.34 13.136
Ti3C2(O0.7F1.3) 2.83 98.76 2.047
Ti3C2(OH)2 2.58 99.31 2.413
Ti3C2Br2 2.41 98.64 0.546
Ti3C2CI2 2.11 98.28 0.383
Ti3C2F2 2.12 98.17 0.410
Ti3C2O2 2.48 98.51 0.906
Ti3C2Se2 1.76 98.25 0.154
Ti3C2Te2 1.49 98.34 0.082
Ti3CN 2.46 98.44 1.566
Ti3CNF2 3.84 99.05 6.442
Ti3CNO2 3.77 99.03 5.122
Ti3N2(OH)3 2.35 99.26 1.528
Ti3N2 1.47 97.00 0.144
Ti3N2F2 1.96 98.13 0.292
Ti3N2H2 2.32 98.52 0.718
Ti3N2O2 2.81 98.61 1.208
Ti4C3 1.74 97.47 0.253
Ti4C3(OH)2 2.63 98.97 1.231
Ti4C3F2 2.07 98.01 0.295
Ti4C3H2 2.35 98.52 0.642
Ti4C3O2 2.42 98.32 0.595
Ti4N3 1.45 96.93 0.106
Ti4N3(OH)2 3.42 98.90 2.025
Ti4N3F2 1.92 97.86 0.202
Ti4N3H2 2.06 98.03 0.279
Ti4N3O2 2.17 98.09 0.560
Ti5C4 (OH)2 3.68 99.17 3.436
Ti5C4F2 2.64 98.41 0.668
Ti5C4O2 2.71 98.51 0.688
Ti5N4F2 2.34 98.20 0.352
Ti6C5F2 3.56 98.95 1.869
Ti6N5F2 2.91 98.90 0.873
Ti7C6F2 3.83 99.14 2.323
Ti7N6F2 3.07 99.02 0.964
Ti8C7F2 3.96 99.33 3.193
Ti8N7F2 3.09 99.14 0.936
Ti9C8F2 3.93 99.08 1.994
Ti9N8F2 2.98 98.64 0.469
TiCrCO2 1.94 97.71 0.406
TiHfCO2 2.14 98.06 0.337
TiHfN(NO)2 1.78 97.46 0.174
TiMoCO2 1.79 97.54 0.239
TiNbC 1.30 96.38 0.157
TiVC 1.31 96.55 0.233
TiWCO2 1.81 97.54 0.171
TiZrCO2 2.01 97.90 0.463
V2C 1.55 96.98 0.275
V2C(OH)2 2.48 98.44 1.063
V2CBr2 1.51 97.04 0.091
V2CF(OH) 1.92 97.77 0.431
V2CF2 1.73 97.43 0.255
V2CO2 2.09 97.85 0.510
V2CrCN 2.72 98.63 2.226
V2CrCNO2 3.69 98.99 3.947
V2HfCN 2.36 98.31 0.691
V2HfCNO2 3.30 98.87 1.557
V2MoCN 2.57 98.44 1.272
V2MoCNO2 3.49 98.91 2.523
V2N 1.33 96.51 0.151
V2N(OH)2 2.14 98.10 0.602
V2Nb2C3 2.24 98.20 0.567
V2NbCN 2.56 98.46 1.330
V2NbCNO2 3.81 99.02 3.360
V2NF2 1.60 97.15 0.181
V2NO2 1.86 97.64 0.355
V2Ta2C3 2.09 98.07 0.004
V2TaC2 2.12 98.08 0.007
V2TaCN 2.49 98.43 0.015
V2TaCNO2 3.44 98.88 0.032
V2Ti2C3 2.39 98.32 1.010
V2TiC2 2.27 98.25 1.065
V2TiCN 2.62 98.53 1.860
V2TiCNO2 3.69 98.96 3.702
V2ZrCN 2.41 98.96 2.233
V2ZrCNO2 3.43 98.89 2.344
V3C2 1.67 97.42 0.252
V3C2(OH)2 3.03 99.41 4.037
V3C2Br2 1.93 98.29 0.196
V3C2CI2 2.70 98.69 1.082
V3C2F2 2.33 98.57 0.614
V3C2O2 2.70 98.60 1.106
V3CN 2.46 98.50 1.588
V3CNO2 3.83 99.02 5.081
V3N2 1.56 97.17 0.144
V3N2(OH)2 2.53 99.80 14.047
V3N2F2 2.22 98.53 0.455
V3N2H2 2.36 98.51 0.690
V3N2O2 3.78 99.02 4.613
V4C3 1.90 97.71 0.324
V4C3(OH)2 3.33 99.23 2.927
V4C3F2 2.20 98.10 0.328
V4C3H2 1.89 98.02 0.217
V4C3O2 2.56 98.35 0.629
V4N3 1.56 97.13 0.140
V4N3(OH)2 2.73 98.69 0.842
V4N3F2 1.89 97.71 0.183
V4N3H2 1.75 97.65 0.132
V4N3O2 2.24 98.03 0.342
VCrN(NCS)2 17.24 99.12 646.844
VCrN(SCN)2 6.18 99.50 51.521
VCrNBr2 6.18 99.35 37.622
VCrNF2 1.70 97.47 0.261
VMoN(NCO)2 3.88 99.04 5.034
VMoN(NCS)2 14.87 99.26 453.524
VMoN(OCN)2 4.19 99.08 6.614
VMoN(SCN)2 5.59 99.49 33.258
VMoNBr2 5.72 99.32 23.584
VMoNCI2 4.31 99.10 9.152
VNbC 1.29 96.49 0.156
VNbCF2-(model4) 1.85 97.75 0.408
VWN(NCO)2 3.51 98.91 2.456
VWN(OCN)2 4.12 99.05 4.451
VWNBr2 5.20 99.26 13.080
VWNCI2 4.30 99.10 6.724
VWNF2 1.74 97.44 0.164
W1.33C 7.16 99.57 201.474
W1.33C(OH)2 2.55 98.49 0.693
W1.33CO2 2.11 98.16 0.407
W2C 1.83 97.67 0.177
W2C(OH)2 2.98 99.01 0.963
W2CCl2 3.97 99.05 4.020
W2CF2 2.11 98.11 0.172
W2CO2 1.77 98.14 0.184
W2Hf2C3O2 2.84 98.75 0.398
W2HfC2 1.60 97.22 0.061
W2HfC2O2 3.19 98.95 0.819
W2N 1.47 96.84 0.072
W2N(OH)2 3.09 99.22 1.514
W2NF2 2.13 98.13 0.165
W2NO2 2.32 98.24 0.264
W2Ti2C3O2 2.89 98.64 0.524
W2TiC2O2 3.20 98.90 1.057
W2Zr2C3O2 2.80 98.78 0.519
W2ZrC2 1.64 97.26 0.077
W2ZrC2O2 3.28 98.95 1.045
W3C2 2.30 96.51 0.065
W3C2(OH)2 3.46 99.25 1.650
W3C2F2 2.17 99.07 0.287
W3C2O2 3.01 98.91 0.631
W3N2 3.34 96.78 0.073
W3N2(OH)2 0.02 95.10 0.000
W3N2F2 1.82 99.13 0.177
W3N2O2 3.34 98.88 0.924
W4C3 2.22 98.18 0.233
W4C3(OH)2 2.60 99.02 0.432
W4C3F2 2.18 98.15 0.126
W4C3H2 2.27 98.19 0.162
W4C3O2 2.81 98.55 0.367
W4N3 2.66 98.50 0.433
W4N3(OH)2 3.30 98.88 0.638
W4N3F2 2.42 98.27 0.221
W4N3H2 2.15 98.00 0.112
W4N3O2 2.04 97.93 0.117
WCrC 1.44 96.74 0.105
WCrCO2-(model4) 2.04 97.80 0.268
Y2C 1.40 96.78 0.162
Y2C(CN)2 2.46 98.39 0.880
Y2C(NCO)2 3.13 98.87 2.536
Y2C(NCS)2 3.68 99.72 22.551
Y2C(OCI)2 3.79 98.98 4.715
Y2C(OCN)2 3.30 98.87 2.840
Y2C(OH)2 1.75 98.12 0.305
Y2C(SCN)2 4.17 99.45 13.585
Y2CBr2 3.45 98.92 3.177
Y2CCl2 3.17 98.82 2.957
Y2CF2 1.75 97.64 0.271
Y2CO2 2.15 98.18 0.739
Y2N 1.36 96.56 0.121
Y2N(OH)2 1.81 98.14 0.313
Y2NF2 1.69 97.52 0.203
Y2NO2 2.03 98.01 0.551
Y3C2 1.90 97.82 0.248
Y3C2(OH)2 0.55 99.02 0.022
Y3C2F2 2.20 98.65 0.525
Y3C2O2 2.29 99.16 0.915
Y3N2 1.76 97.62 0.169
Y3N2(OH)2 2.19 99.20 0.893
Y3N2F2 2.43 98.64 0.594
Y3N2O2 2.23 99.01 0.672
Y4C3 1.80 97.71 0.219
Y4C3(OH)2 0.63 98.72 0.016
Y4C3F2 2.45 98.63 0.527
Y4C3O2 3.18 98.94 1.797
Y4N3 1.57 97.16 0.114
Y4N3(OH)2 2.13 98.75 0.386
Y4N3F2 2.25 98.20 0.378
Y4N3O2 2.35 98.37 0.411
YCrC(NCO)2 3.44 98.95 3.528
YCrC(NCS)2 10.01 99.52 261.626
YCrC(OCN)2 3.57 99.00 4.065
YCrC(OH)2 2.49 98.53 0.962
YCrCBr2 4.43 99.16 9.198
YCrCCl2 3.52 98.89 4.595
YCrCF2 2.01 97.85 0.416
YHfN(SCN)2 4.60 99.34 10.458
YHfNO2 1.87 97.93 0.229
YMoN(NO)2 1.79 97.49 0.215
YNbCO2 1.91 97.81 0.356
YTaCO2 1.92 97.80 0.005
YTiN(NO)2 1.96 97.74 0.363
YTiNO2 1.91 97.83 0.344
YVCO2 1.85 97.72 0.375
YVNF2 1.89 97.75 0.304
YZrNO2 1.98 97.89 0.337
Zr2C 1.25 96.42 0.125
Zr2C(OH)2 2.10 98.33 0.444
Zr2CF2 1.73 97.49 0.197
Zr2CF2-(model2) 1.87 97.69 0.269
Zr2CF2-(model3) 1.72 97.53 0.312
Zr2CO2 1.98 97.89 0.396
Zr2CrCN 2.25 98.18 0.627
Zr2CrCNO2 3.15 98.78 1.382
Zr2HfCN 2.03 97.95 0.290
Zr2HfCNO2 2.86 98.84 0.883
Zr2MoCN 2.17 98.08 0.451
Zr2MoCNO2 3.02 98.78 1.095
Zr2N 1.42 96.76 0.135
Zr2N(OH)2 2.01 98.38 0.422
Zr2NbCN 2.17 98.07 0.450
Zr2NbCNO2 3.04 98.80 1.159
Zr2NF2 1.63 97.34 0.155
Zr2NF2-(model2) 1.82 97.54 0.297
Zr2NF2-(model4) 1.90 97.63 0.248
Zr2NO2 1.88 97.69 0.285
Zr2TaCN 2.12 98.07 0.007
Zr2TaCNO2 2.94 98.77 0.020
Zr2TiCN 2.21 98.12 0.570
Zr2TiCNO2 3.05 98.78 1.327
Zr2VCN 2.17 98.08 0.547
Zr2VCNO2 3.03 98.77 1.251
Zr3C2 1.85 97.66 0.257
Zr3C2(OH)2 2.82 99.24 1.742
Zr3C2F2 2.15 98.31 0.310
Zr3C2H2 1.63 98.53 0.178
Zr3C2O2 3.00 98.68 0.870
Zr3CN 2.01 98.03 0.395
Zr3CNO2 3.00 98.77 1.373
Zr3N2(OH)3 3.02 99.25 2.126
Zr3N2 1.67 97.44 0.147
Zr3N2F2 1.93 98.43 0.240
Zr3N2H2 1.80 98.50 0.205
Zr3N2O2 2.49 98.52 0.586
Zr4C3 1.89 97.80 0.240
Zr4C3(OH)2 1.91 99.09 0.409
Zr4C3F2 1.89 97.21 0.281
Zr4C3H2 2.57 98.62 0.504
Zr4C3O2 2.73 98.58 0.677
Zr4N3 1.67 97.37 0.116
Zr4N3(OH)2 2.04 99.04 0.405
Zr4N3F2 2.05 98.13 0.187
Zr4N3O2 2.46 98.39 0.412
ZrCrNO2 1.97 97.83 0.346
ZrHfCO2 1.89 97.82 0.212
ZrMoCO2 1.70 97.43 0.180