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Table 5
Summary of the thermochemical quantities (entropy S, heat capacity Cp, enthalpy change H(T) – H(0), enthalpy of formation dHf and Gibbs free energy of formation dGf) obtained for each of our GM candidates at T = 1000 K.
| N | S | Cp | H(T) – H(0) | dHf | dGf | log Kf |
|---|---|---|---|---|---|---|
| (J mol−1 K−1 ) | (J mol−1 K−1) | (kJ mol−1) | (kJ mol−1) | (kJ mol−1) | ||
| (VO)N | ||||||
| 1 | 271.245 | 36.011 | 32.675 | 116.174 | 28.679 | –1.498 |
| 2 | 405.399 | 80.624 | 67.110 | 8.800 | –29.099 | 1.520 |
| 3 | 522.554 | 129.349 | 107.760 | –152.132 | –123.436 | 6.448 |
| 4 | 634.714 | 178.533 | 147.725 | –295.160 | –194.874 | 10.179 |
| 5 | 747.347 | 227.625 | 188.721 | –495.488 | –324.085 | 16.928 |
| 6 | 881.093 | 276.247 | 229.728 | –769.518 | –548.111 | 28.630 |
| 7 | 971.451 | 325.040 | 268.293 | –1090.860 | –776.061 | 40.537 |
| 8 | 1059.705 | 374.139 | 307.700 | –1192.140 | –781.845 | 40.839 |
| 9 | 1192.355 | 423.278 | 349.791 | –1357.400 | –896.005 | 46.802 |
| 10 | 1170.576 | 469.313 | 374.633 | –1447.606 | –780.682 | 40.778 |
| (VO2)N | ||||||
| 1 | 332.902 | 55.452 | 47.494 | –157.093 | –184.456 | 9.635 |
| 2 | 485.018 | 127.254 | 102.978 | –667.074 | –541.014 | 28.259 |
| 3 | 635.445 | 199.212 | 158.021 | –1321.398 | –1040.226 | 54.335 |
| 4 | 777.473 | 271.425 | 213.027 | –1887.303 | –1442.620 | 75.354 |
| 5 | 932.913 | 343.433 | 270.133 | –2438.288 | –1843.506 | 96.294 |
| 6 | 1080.234 | 415.435 | 325.255 | –3028.434 | –2275.434 | 118.855 |
| 7 | 1216.479 | 488.064 | 383.216 | –3623.433 | –2701.139 | 141.091 |
| 8 | 1358.515 | 560.124 | 439.064 | –4138.499 | –3052.702 | 159.455 |
| 9 | 1509.882 | 632.901 | 496.576 | –4657.649 | –3417.680 | 178.487 |
| 10 | 1580.892 | 705.182 | 548.898 | –4854.261 | –3379.763 | 176.584 |
| (V2O5)N | ||||||
| 1 | 529.838 | 150.046 | 119.009 | –947.301 | –744.272 | 38.876 |
| 2 | 846.462 | 317.406 | 247.232 | –2514.842 | –1895.570 | 99.013 |
| 3 | 1201.915 | 483.753 | 377.540 | –3897.615 | –2900.929 | 151.527 |
| 4 | 1588.065 | 650.380 | 510.351 | –5277.885 | –3934.482 | 205.514 |
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