Study on the Adsorption and Activation Behaviours of Carbon Dioxide over Copper Cluster (Cu₄) and Alumina-Supported Copper Catalyst (Cu₄/Al₂O₃) by means of Density Functional Theory

Table 2

Voronoi charge (e) on the oxygen atoms of the Al₂O₃ and Cu₄/Al₂O₃ systems.

Atom	Al2O3	Cu4/Al2O3
O1	−0.360	−0.407
O2	−0.360	−0.398
O3	−0.285	−0.298
O4	−0.285	−0.312
O5	−0.360	−0.390

Note: schematic numbering of oxygen atoms is shown in Figure 3.