Related Experiment Video
Updated: Jun 6, 2026

Developing Photosensitizer-Cobaloxime Hybrids for Solar-Driven H2 Production in Aqueous Aerobic Conditions
Published on: October 5, 2019
Complexes in the photocatalytic reaction of CO(2) and H(2)O: theoretical studies
Dongmei Luo1, Ning Zhang, Sanguo Hong
1Department of Chemistry, Nanchang University, Nanchang 330031, China; E-Mails: luodongmei1976@yahoo.com.cn (D.L.); sanguohong@jxedu.gov.cn (S.H.); wuhuanwen123@126.com (H.W.); lzh851104@yahoo.com.cn (Z.L.).
Abstract:
Complexes (H(2)O/CO(2), e-(H(2)O/CO(2)) and h(+)-(H(2)O/CO(2))) in the reaction system of CO(2) photoreduction with H(2)O were researched by B3LYP and MP2 methods along with natural bond orbital (NBO) analysis. Geometries of these complexes were optimized and frequencies analysis performed. H(2)O/CO(2) captured photo-induced electron and hole produced e-(H(2)O/CO(2)) and h(+)-(H(2)O/CO(2)), respectively. The results revealed that CO(2) and H(2)O molecules could be activated by the photo-induced electrons and holes, and each of these complexes possessed two isomers. Due to the effect of photo-induced electrons, the bond length of C=O and H-O were lengthened, while H-O bonds were shortened, influenced by holes. The infrared (IR) adsorption frequencies of these complexes were different from that of CO(2) and H(2)O, which might be attributed to the synergistic effect and which could not be captured experimentally.
Related Concept Videos
Heterogeneous Catalysis
Photochemical Electrocyclic Reactions: Stereochemistry
Selection Rules: Photochemical Activation
Catalysis
Catalysis
Cycloaddition Reactions: MO Requirements for Photochemical Activation
Thermal and Photochemical Electrocyclic Reactions: Overview
