title: Complexes in the photocatalytic reaction of CO(2) and H(2)O: theoretical studies.
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.
authors.affiliation: Department 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.).
authors.forename: Dongmei
authors.initials: D
authors.lastname: Luo
authors.forename: Ning
authors.initials: N
authors.lastname: Zhang
authors.forename: Sanguo
authors.initials: S
authors.lastname: Hong
authors.forename: Huanwen
authors.initials: H
authors.lastname: Wu
authors.forename: Zhihua
authors.initials: Z
authors.lastname: Liu
mesh_terms: D002245:Carbon Dioxide / Q000737:chemistry*; D002384:Catalysis; D008956:Models, Chemical; D055668:Photochemical Processes; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D002245:Carbon Dioxide