Complexes in the Photocatalytic Reaction of CO 2 and H 2 O: Theoretical Studies
作者： Dongmei Luo , Ning Zhang , Sanguo Hong , Huanwen Wu , Zhihua Liu
DOI: 10.3390/IJMS11082792
关键词:
摘要: Abstract: Complexes (H 2 O/CO , e–(H ) and h + –(H )) in the reaction system of CO photoreduction with H O were researched by B3LYP MP2 methods along natural bond orbital (NBO) analysis. Geometries these complexes optimized frequencies analysis performed. captured photo-induced electron hole produced ), respectively. The results revealed that molecules could be activated electrons holes, each possessed two isomers. Due to effect electrons, length C=O H-O lengthened, while bonds shortened, influenced holes. infrared (IR) adsorption different from O, which might attributed synergistic not experimentally. Keywords: ); photocatalytic reaction; theoretical studies
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