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Table 3
Energetic data (in kJ mol−1) computed for the adsorption complexes chosen as reactants.
| Reaction | H2CO(a) | NH2CO• (a) | BER(b) | ΔH(0)TS(c) | ΔH(0)R(d) | BEP(e) |
|---|---|---|---|---|---|---|
| 1 | 46 a | 52 a | 78.0 | 26.0 | −23.8 | 41.4 |
| 2 | 32 b | 19 a | 73.8 | 17.9 | −29.9 | 43.2 |
| 3 | 32 c | 19 b | 73.9 | 23.6 | −24.7 | 38.1 |
| 4 | 52 a | 46 b | 67.0 | 9.6 | −40.6 | 47.1 |
Notes. (a)The number-letter combination indicates the binding site considered (see Table 2). (b)Total BEs of the species constituting the reactants. (c)Energy barrier. (d)Reaction energy. (e)BE of the newly formed NH2COCH2O• product.
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