Reaction Energy
Reaction energy is the driving force behind every chemical reaction, determining whether bonds break and new ones form spontaneously or require extra input. In catalysis, lowering reaction energy is essential — many transformations, like breaking down plastics, would otherwise demand extreme heat or pressure. Catalysts reduce the energy barrier, making reactions faster and more efficient.
For example, in our plastic upcycling project, we compare how plastics break down on different catalyst surfaces. The catalyst with the most favorable (lowest) reaction energy is chosen as the most efficient and sustainable option.
Below is a table showing the reaction energies for different catalysts.
Metal Catalysts:
| S.N | Catalyst | Metal Surface | Adsorbate | Surface energy/eV | Adsorbate energy/eV | System energy/ eV | Reaction energy/eV |
| 1. | Nickel (Ni) | Ni (111) | Ethanol | 27.184238 | 7.447502 | 28.722149 | -5.909591 |
| 2. | Nickel (Ni) | Ni(111) | Acetaldehyde | 27.184238 | 4.918120 | 15.225562 | -3.817129 |
| 3. | Nickel (Ni) | Ni(111) | Toluene | 27.18 | 2.76 | 25.47 | -4.47 |
| 4. | Nickel (Ni) | Ni(111) | Polyethene | 27.18 | 1.23 | 26.06 | -2.36 |
| 5. | Nickel (Ni) | Ni(111) | Phenyl group | 27.142572 | 2.041467 | 25.836184 | -3.304309 |
| 6. | Nickel (Ni) | Ni(111) | Benzene ring | 27.142572 | 2.186521 | 25.757003 | -3.572091 |
| 7. | Nickel(Ni) | Ni(111) | Vinyl group | 27.09 | 1.088208 | 27.000806 | -1.186428 |
| 8. | Nickel(Ni) | Ni(111) | Propyl group | 27.09 | 1.85 | 26.53 | -2.41 |
| 11. | Copper(Cu) | Cu(111) | Propyl group | 17.75 | 1.85 | 17.80 | -1.76 |
| 13. | Copper(Cu) | Cu(111) | Toluene | 17.84 | 2.76 | 17.32 | -3.28 |
| 14. | Copper(Cu) | Cu(111) | Polyethene | 17.84 | 1.23 | 17.98 | -1.09 |
| 15. | Copper (Cu) | Cu(111) | Ethanol | 17.835732 | 7.447502 | 19.372014 | -5.911221 |
| 16. | Copper (Cu) | Cu(111) | Acetaldehyde | 17.835732 | 4.918120 | 18.935700 | -3.818152 |
| 17. | Copper (Cu) | Cu(111) | Phenyl group | 17.751725 | 2.041467 | 17.490801 | -2.302391 |
| 18. | Copper (Cu) | Cu(111) | Benzene ring | 17.751725 | 2.186521 | 17.525278 | -2.454853 |
| 19. | Copper(Cu) | Cu(111) | Vinyl group | 17.996186 | 1.088208 | 17.996186 | -0.843747 |
| 20. | Copper (Cu) | Cu(111) | |||||
| 21. | Platinum | Pt(111) | Toluene | 16.10 | 2.76 | 14.27 | -4.60 |
| 22. | Platinum | Pt(111) | Polyethene | 16.10 | 1.23 | 14.83 | -2.51 |
| 23. | Platinum | Pt(111) | Phenyl group | 15.592461 | 2.041467 | 14.536927 | -3.097001 |
| 24 | Platinum | Pt(111) | Benzene ring | 15.592461 | 2.186521 | 14.649237 | -3.352071 |
| 25. | Platinum | Pt(111) | Vinyl group | 15.592461 | 1.088208 | 15.366817 | -1.313852 |
| 26. | Platinum | Pt(111) | Propyl group | 15.60 | 1.85 | 15.64 | -1.80 |
| 27. | Platinum | Pt(111) | Ethanol | 16.104251 | 7.447502 | 17.175203 | -6.376551 |
| 28. | Platinum | Pt(111) | Acetaldehyde | 16.104251 | 4.918120 | 15.225562 | -5.796810 |
| 41. | Palladium | Pd(111) | Toluene | 4.04 | 2.76 | 13.01 | 6.21 |
| 42. | Palladium | Pd(111) | Polyethene | 4.04 | 1.23 | 13.79 | 8.52 |
| 43 | Palladium | Pd(111) | Phenyl group | 13.707312 | 2.041467 | 13.210699 | -2.53808 |
| 44 | Palladium | Pd(111) | Benzene ring | 13.229525 | 2.186521 | 13.229525 | -2.821933 |
| 45 | Palladium | Pd(111) | Vinyl group | 13.707312 | 1.088208 | 13.901704 | -0.893816 |
| 46. | Palladium | Pd(111) | Propyl group | 13.70 | 1.85 | 13.80 | -1.80 |
| 47. | Palladium | Pd(111) | Ethanol | 14.040521 | 7.447502 | 15.303263 | -6.184761 |
| 48. | Palladium | Pd(111) | Acetaldehyde | 14.040521 | 4.918120 | 13.613158 | -5.345483 |
| 51. | Silver | Ag(111) | Toluene | 12.62 | 2.76 | 12.46 | -2.92 |
| 52. | Silver | Ag(111) | Polyethene | 12.62 | 1.23 | 12.85 | -1.00 |
| 53 | Silver | Ag(111) | Phenyl group | 12.387631 | 2.041467 | 12.65835 | -2.027371 |
| 54 | Silver | Ag(111) | Benzene ring | 12.387631 | 2.186521 | 12.583843 | -1.845255 |
| 55. | Silver | Ag(111) | Vinyl group | 12.387631 | 1.088208 | 12.7135 | -0.762324 |
| 56. | Silver | Ag(111) | Propyl group | 12.38 | 1.85 | 12.72 | -1.52 |
| 57. | Silver | Ag(111) | Ethanol | 12.621297 | 7.447502 | 12.696851 | -7.371949 |
| 58. | Silver | Ag(111) | Acetaldehyde | 12.621297 | 4.918120 | 12.460826 | -5.078591 |
| 61. | Gold | Au(111) | Toluene | 12.90 | 2.76 | 12.14 | -3.51 |
| 62. | Gold | Au(111) | Polyethene | 12.90 | 1.23 | 12.48 | -1.65 |
| 63 | Gold | Au(111) | Phenyl group | 12.323421 | 2.041467 | 12.199117 | -1.729371 |
| 64 | Gold | Au(111) | Benzene ring | 12.323421 | 2.186521 | 12.50285 | -2.007092 |
| 65 | Gold | Au(111) | Vinyl group | 11.887021 | 1.088208 | 12.229068 | -0.746162 |
| 66. | Gold | Au(111) | Propyl group | 12.38 | 1.85 | 12.72 | -1.52 |
| 67. | Gold | Au(111) | Ethanol | 12.895297 | 7.447502 | 12.277592 | -8.065208 |
| 68. | Gold | Au(111) | Acetaldehyde | 12.895297 | 4.918120 | 12.053783 | -5.759634 |
| 69. | Cobalt | Co(111) | Toulene | 13.165491 | 2.761679 | 12.865212 | -3.334511 |
| 70. | Cobalt | Co(111) | Polyethene | 13.165491 | 1.234613 | 13.091324 | -1.129856 |
| 71. | Cobalt | Co(111) | phenyl | 13.165491 | 2.041467 | 12.865129 | -1.432219 |
| 72. | Cobalt | Co(111) | Benzene | 13.165491 | 2.186521 | 14.229756 | -2.013345 |
| 73. | Cobalt | Co(111) | Vinyl group | 13.165491 | 1.088208 | 14.123976 | -0.512291 |
| 74. | Cobalt | Co(111) | Propyl group | 13.165491 | 1.85 | 13.87 | -1.88 |
| 75. | Cobalt | Co(111) | Ethanol | 13.165491 | 7.447502 | 14.454567 | -5.671123 |
| 76. | Cobalt | Co(111) | Acetaldehyde | 13.165491 | 4.918120 | 14.237864 | -3.128899 |
Metal Oxides:
| S.N | Catalyst | Adsorbate | Surface energy/eV | Adsorbate energy/eV | System energy/ eV | Reaction energy/eV |
| 1. | Copper Oxide | Toluene | 62.53 | 2.76 | 65.26 | -0.03 |
| 2. | Copper Oxide | Polyethene | 62.53 | 1.23 | 58.93 | -4.84 |
| 3. | Palladium Oxide | Toluene | 39.05 | 2.76 | 18.81 | -22.99 |
| 4. | Palladium Oxide | Polyethene | 39.05 | 1.23 | 19.59 | -20.70 |
| 5. | Silver Oxide | Toluene | 31.47 | 2.76 | 23.73 | -10.5 |
| 6. | Silver Oxide | Polyethene | 31.47 | 1.23 | 23.94 | -8.77 |
Metal Carbides:
| S.N | Catalyst | Adsorbate | Surface energy/eV | Adsorbate energy/eV | System energy/ eV | Reaction energy/eV |
| 1. | Vanadium Carbide | Toluene | -88.88 | -92.51 | -139.11 | 42.28 |
| 2. | Vanadium Carbide | Polyethene | -88.88 | -86.01 | -138.72 | 36.17 |
Compchem 