This study analyzed the initial adsorption and activation of CO
2 on bimetallic Cu
nSc nanoclusters, with
n = 3–7, using DFT calculations in ORCA with the r
2SCAN-3c method. A total of 20 bare clusters and their corresponding Cu
nSc–CO
2 complexes were investigated, considering four structural configurations for each composition. To avoid classification based solely on adsorption energy, a global CO
2 activation index was developed and defined as
IACO2 =
z(
AG) +
z(
CTCO2) +
z(
Bending) +
z(Δ
rC–O). In this index,
AG = −Δ
Gads,
CTCO2 = −
qCO
2, bending corresponds to (180° − ∠O–C–O), and (Δ
rC–O) represents the average elongation of the C–O bonds. This descriptor enabled distinguishing complexes that only stabilize CO
2 from those that induce effective geometric and electronic activation. Although 5IV and 3IV exhibited favorable adsorption, with (Δ
Gads) values of −52.978 and −53.494 kcal mol
−1, respectively, their molecular activation was low, with nearly linear CO
2 and minimal or unfavorable charge transfer. In contrast, 7III and 7II showed the highest activation, with
CTCO2 values of 1.206 and 1.163, bending values of 69.867° and 68.869°, and C–O elongations of 0.208 and 0.195 Å, respectively. The standardized (
IACO2) ranking identified 7III, 7II, 3III, and 3II as the most relevant systems, with scores of 100.0, 93.8, 88.2, and 86.8, respectively. These results show that CO
2 activation on Cu
nSc nanoclusters should not be assessed solely by (Δ
Gads), but rather by a multi-criteria approach that accounts for stability, charge transfer, and molecular distortion.
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