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Calculations based on the atom-superposition and electron-delocalization molecular orbital (ASED-MO) method show that at low coverage, CO 2 binds on the di-σ (1) , Δ, μ, and π/μ sites in the bent configuration of lying-down, and on the 1-fold, 2-fold, and 3-fold sites in the perpendicular configuration. The surface adsorbed binding site of carbon dioxide is strongest at the...
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